[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone;(2-chloro-5-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-chloro-4-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone — IUPAC name, SMILES, InChIKey & properties

Name: [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone;(2-chloro-5-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-chloro-4-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone;(2-chloro-5-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-chloro-4-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone;(2-chloro-5-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-chloro-4-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 160614413) has the molecular formula C73H88Cl2N16O7S and a molecular weight of 1404.58 g/mol. Its IUPAC name is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone;(2-chloro-5-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-chloro-4-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name	[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone;(2-chloro-5-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-chloro-4-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
PubChem CID	160614413
Molecular Formula	C73H88Cl2N16O7S
Molecular Weight	1404.58 g/mol
Exact Mass	1402.61
IUPAC Name	[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone;(2-chloro-5-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-chloro-4-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
SMILES	COc1ccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)cc1Cl.COc1ccc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3scc4c3OCCO4)cc2nc1N1CC[C@H](N)C1
InChI	InChI=1S/2C25H30ClN5O2.C23H28N6O3S/c1-16-9-11-29(14-16)24-17(2)15-31-23(27-24)13-20(28-31)21-6-4-5-10-30(21)25(32)18-7-8-22(33-3)19(26)12-18;1-16-9-11-29(14-16)24-17(2)15-31-23(27-24)13-21(28-31)22-6-4-5-10-30(22)25(32)19-12-18(33-3)7-8-20(19)26;1-14-11-29-19(25-22(14)27-7-5-15(24)12-27)10-16(26-29)17-4-2-3-6-28(17)23(30)21-20-18(13-33-21)31-8-9-32-20/h7-8,12-13,15-16,21H,4-6,9-11,14H2,1-3H3;7-8,12-13,15-16,22H,4-6,9-11,14H2,1-3H3;10-11,13,15,17H,2-9,12,24H2,1H3/t16-,21-;16-,22-;15-,17-/m000/s1
InChIKey	RFXAZVNCDZDGFU-YBZIQFEGSA-N
XLogP	12.60
TPSA	224.16 Å²
H-Bond Donors	1
H-Bond Acceptors	21
Rotatable Bonds	11
Heavy Atoms	99
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1404.58
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Analyze [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone;(2-chloro-5-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-chloro-4-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone;(2-chloro-5-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-chloro-4-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone;(2-chloro-5-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-chloro-4-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (CID 160614413) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone;(2-chloro-5-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-chloro-4-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone;(2-chloro-5-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-chloro-4-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone;(2-chloro-5-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-chloro-4-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)cc1Cl.COc1ccc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3scc4c3OCCO4)cc2nc1N1CC[C@H](N)C1.

What is the InChIKey of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone;(2-chloro-5-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-chloro-4-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The InChIKey is RFXAZVNCDZDGFU-YBZIQFEGSA-N. The full InChI is InChI=1S/2C25H30ClN5O2.C23H28N6O3S/c1-16-9-11-29(14-16)24-17(2)15-31-23(27-24)13-20(28-31)21-6-4-5-10-30(21)25(32)18-7-8-22(33-3)19(26)12-18;1-16-9-11-29(14-16)24-17(2)15-31-23(27-24)13-21(28-31)22-6-4-5-10-30(22)25(32)19-12-18(33-3)7-8-20(19)26;1-14-11-29-19(25-22(14)27-7-5-15(24)12-27)10-16(26-29)17-4-2-3-6-28(17)23(30)21-20-18(13-33-21)31-8-9-32-20/h7-8,12-13,15-16,21H,4-6,9-11,14H2,1-3H3;7-8,12-13,15-16,22H,4-6,9-11,14H2,1-3H3;10-11,13,15,17H,2-9,12,24H2,1H3/t16-,21-;16-,22-;15-,17-/m000/s1.

What are the key properties of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone;(2-chloro-5-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-chloro-4-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

Where does this data come from?

All data for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone;(2-chloro-5-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-chloro-4-methoxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 160614413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).