1-cyclopropyl-2-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone — IUPAC name, SMILES, InChIKey & properties

Name: 1-cyclopropyl-2-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-cyclopropyl-2-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone

1-cyclopropyl-2-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone (PubChem CID 158568485) has the molecular formula C76H92N20O4S3 and a molecular weight of 1445.91 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name	1-cyclopropyl-2-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone
PubChem CID	158568485
Molecular Formula	C76H92N20O4S3
Molecular Weight	1445.91 g/mol
Exact Mass	1444.68
IUPAC Name	1-cyclopropyl-2-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone
SMILES	Cc1cc(Nc2cc(N3CCC(N4CCCC4)CC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC(O)CC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCCNCC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)n[nH]1
InChI	InChI=1S/C28H35N7OS.C24H29N7OS.C24H28N6O2S/c1-19-16-26(33-32-19)29-25-18-27(35-14-10-22(11-15-35)34-12-2-3-13-34)31-28(30-25)37-23-8-4-20(5-9-23)17-24(36)21-6-7-21;1-16-13-22(30-29-16)26-21-15-23(31-11-2-9-25-10-12-31)28-24(27-21)33-19-7-3-17(4-8-19)14-20(32)18-5-6-18;1-15-12-22(29-28-15)25-21-14-23(30-10-8-18(31)9-11-30)27-24(26-21)33-19-6-2-16(3-7-19)13-20(32)17-4-5-17/h4-5,8-9,16,18,21-22H,2-3,6-7,10-15,17H2,1H3,(H2,29,30,31,32,33);3-4,7-8,13,15,18,25H,2,5-6,9-12,14H2,1H3,(H2,26,27,28,29,30);2-3,6-7,12,14,17-18,31H,4-5,8-11,13H2,1H3,(H2,25,26,27,28,29)
InChIKey	HRTZNTOMJQWYAX-UHFFFAOYSA-N
XLogP	12.60
TPSA	295.90 Å²
H-Bond Donors	8
H-Bond Acceptors	24
Rotatable Bonds	25
Heavy Atoms	103
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1445.91
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Analyze 1-cyclopropyl-2-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone?

The IUPAC name of 1-cyclopropyl-2-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone (CID 158568485) is 1-cyclopropyl-2-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone.

What is the SMILES notation for 1-cyclopropyl-2-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone?

The canonical SMILES for 1-cyclopropyl-2-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone is Cc1cc(Nc2cc(N3CCC(N4CCCC4)CC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC(O)CC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCCNCC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)n[nH]1.

What is the InChIKey of 1-cyclopropyl-2-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone?

The InChIKey is HRTZNTOMJQWYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7OS.C24H29N7OS.C24H28N6O2S/c1-19-16-26(33-32-19)29-25-18-27(35-14-10-22(11-15-35)34-12-2-3-13-34)31-28(30-25)37-23-8-4-20(5-9-23)17-24(36)21-6-7-21;1-16-13-22(30-29-16)26-21-15-23(31-11-2-9-25-10-12-31)28-24(27-21)33-19-7-3-17(4-8-19)14-20(32)18-5-6-18;1-15-12-22(29-28-15)25-21-14-23(30-10-8-18(31)9-11-30)27-24(26-21)33-19-6-2-16(3-7-19)13-20(32)17-4-5-17/h4-5,8-9,16,18,21-22H,2-3,6-7,10-15,17H2,1H3,(H2,29,30,31,32,33);3-4,7-8,13,15,18,25H,2,5-6,9-12,14H2,1H3,(H2,26,27,28,29,30);2-3,6-7,12,14,17-18,31H,4-5,8-11,13H2,1H3,(H2,25,26,27,28,29).

What are the key properties of 1-cyclopropyl-2-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone?

Where does this data come from?

All data for 1-cyclopropyl-2-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone is sourced from PubChem (CID 158568485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).