tert-butyl 3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-[3-(furan-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine

C43H48N12O4S2 — CID 158886982

IUPACtert-butyl 3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-[3-(furan-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCc1cc(Nc2cc(C3CCCN(C(=O)OC(C)(C)C)C3)nc3c(-c4ccoc4)cnn23)sn1.Cc1cc(Nc2cc(C3CCCNC3)nc3c(-c4ccoc4)cnn23)sn1
InChIInChI=1S/C24H28N6O3S.C19H20N6OS/c1-15-10-21(34-28-15)27-20-11-19(16-6-5-8-29(13-16)23(31)33-24(2,3)4)26-22-18(12-25-30(20)22)17-7-9-32-14-17;1-12-7-18(27-24-12)23-17-8-16(13-3-2-5-20-9-13)22-19-15(10-21-25(17)19)14-4-6-26-11-14/h7,9-12,14,16,27H,5-6,8,13H2,1-4H3;4,6-8,10-11,13,20,23H,2-3,5,9H2,1H3
InChIKeyJDTDQKMKGKUUCN-UHFFFAOYSA-N
MW861.07 g/mol
LogP9.58
Rot. Bonds8

About tert-butyl 3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-[3-(furan-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine

tert-butyl 3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-[3-(furan-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine (PubChem CID 158886982) has the molecular formula C43H48N12O4S2 and a molecular weight of 861.07 g/mol. Its IUPAC name is tert-butyl 3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-[3-(furan-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine.

Molecular Properties

Compound Nametert-butyl 3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-[3-(furan-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine
PubChem CID158886982
Molecular FormulaC43H48N12O4S2
Molecular Weight861.07 g/mol
Exact Mass860.34
IUPAC Nametert-butyl 3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-[3-(furan-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCc1cc(Nc2cc(C3CCCN(C(=O)OC(C)(C)C)C3)nc3c(-c4ccoc4)cnn23)sn1.Cc1cc(Nc2cc(C3CCCNC3)nc3c(-c4ccoc4)cnn23)sn1
InChIInChI=1S/C24H28N6O3S.C19H20N6OS/c1-15-10-21(34-28-15)27-20-11-19(16-6-5-8-29(13-16)23(31)33-24(2,3)4)26-22-18(12-25-30(20)22)17-7-9-32-14-17;1-12-7-18(27-24-12)23-17-8-16(13-3-2-5-20-9-13)22-19-15(10-21-25(17)19)14-4-6-26-11-14/h7,9-12,14,16,27H,5-6,8,13H2,1-4H3;4,6-8,10-11,13,20,23H,2-3,5,9H2,1H3
InChIKeyJDTDQKMKGKUUCN-UHFFFAOYSA-N
XLogP9.58
TPSA178.07 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.07
LogP ≤ 59.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-[3-(furan-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-[3-(furan-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine?
The IUPAC name of tert-butyl 3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-[3-(furan-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine (CID 158886982) is tert-butyl 3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-[3-(furan-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine.
What is the SMILES notation for tert-butyl 3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-[3-(furan-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine?
The canonical SMILES for tert-butyl 3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-[3-(furan-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine is Cc1cc(Nc2cc(C3CCCN(C(=O)OC(C)(C)C)C3)nc3c(-c4ccoc4)cnn23)sn1.Cc1cc(Nc2cc(C3CCCNC3)nc3c(-c4ccoc4)cnn23)sn1.
What is the InChIKey of tert-butyl 3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-[3-(furan-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine?
The InChIKey is JDTDQKMKGKUUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S.C19H20N6OS/c1-15-10-21(34-28-15)27-20-11-19(16-6-5-8-29(13-16)23(31)33-24(2,3)4)26-22-18(12-25-30(20)22)17-7-9-32-14-17;1-12-7-18(27-24-12)23-17-8-16(13-3-2-5-20-9-13)22-19-15(10-21-25(17)19)14-4-6-26-11-14/h7,9-12,14,16,27H,5-6,8,13H2,1-4H3;4,6-8,10-11,13,20,23H,2-3,5,9H2,1H3.
What are the key properties of tert-butyl 3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-[3-(furan-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine?
tert-butyl 3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-[3-(furan-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine has a molecular weight of 861.07 g/mol, XLogP of 9.58, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-[3-(furan-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine is sourced from PubChem (CID 158886982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).