1-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperidine-4-carboxamide;pyridin-4-ylmethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate

C48H40N10O5S2 — CID 87898487

IUPAC1-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperidine-4-carboxamide;pyridin-4-ylmethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate
SMILESCN1CCC(C(=O)Nc2cccc(-c3ccnc4c(C(=O)c5cccs5)cnn34)c2)CC1.O=C(Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)OCc1ccncc1
InChIInChI=1S/C24H17N5O3S.C24H23N5O2S/c30-22(21-5-2-12-33-21)19-14-27-29-20(8-11-26-23(19)29)17-3-1-4-18(13-17)28-24(31)32-15-16-6-9-25-10-7-16;1-28-11-8-16(9-12-28)24(31)27-18-5-2-4-17(14-18)20-7-10-25-23-19(15-26-29(20)23)22(30)21-6-3-13-32-21/h1-14H,15H2,(H,28,31);2-7,10,13-16H,8-9,11-12H2,1H3,(H,27,31)
InChIKeyYGYPIGYBYVTVMV-UHFFFAOYSA-N
MW901.05 g/mol
LogP8.80
Rot. Bonds11

About 1-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperidine-4-carboxamide;pyridin-4-ylmethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate

1-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperidine-4-carboxamide;pyridin-4-ylmethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate (PubChem CID 87898487) has the molecular formula C48H40N10O5S2 and a molecular weight of 901.05 g/mol. Its IUPAC name is 1-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperidine-4-carboxamide;pyridin-4-ylmethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperidine-4-carboxamide;pyridin-4-ylmethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate
PubChem CID87898487
Molecular FormulaC48H40N10O5S2
Molecular Weight901.05 g/mol
Exact Mass900.26
IUPAC Name1-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperidine-4-carboxamide;pyridin-4-ylmethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate
SMILESCN1CCC(C(=O)Nc2cccc(-c3ccnc4c(C(=O)c5cccs5)cnn34)c2)CC1.O=C(Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)OCc1ccncc1
InChIInChI=1S/C24H17N5O3S.C24H23N5O2S/c30-22(21-5-2-12-33-21)19-14-27-29-20(8-11-26-23(19)29)17-3-1-4-18(13-17)28-24(31)32-15-16-6-9-25-10-7-16;1-28-11-8-16(9-12-28)24(31)27-18-5-2-4-17(14-18)20-7-10-25-23-19(15-26-29(20)23)22(30)21-6-3-13-32-21/h1-14H,15H2,(H,28,31);2-7,10,13-16H,8-9,11-12H2,1H3,(H,27,31)
InChIKeyYGYPIGYBYVTVMV-UHFFFAOYSA-N
XLogP8.80
TPSA178.08 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.05
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 1-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperidine-4-carboxamide;pyridin-4-ylmethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperidine-4-carboxamide;pyridin-4-ylmethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate?
The IUPAC name of 1-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperidine-4-carboxamide;pyridin-4-ylmethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate (CID 87898487) is 1-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperidine-4-carboxamide;pyridin-4-ylmethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate.
What is the SMILES notation for 1-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperidine-4-carboxamide;pyridin-4-ylmethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate?
The canonical SMILES for 1-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperidine-4-carboxamide;pyridin-4-ylmethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate is CN1CCC(C(=O)Nc2cccc(-c3ccnc4c(C(=O)c5cccs5)cnn34)c2)CC1.O=C(Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)OCc1ccncc1.
What is the InChIKey of 1-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperidine-4-carboxamide;pyridin-4-ylmethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate?
The InChIKey is YGYPIGYBYVTVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O3S.C24H23N5O2S/c30-22(21-5-2-12-33-21)19-14-27-29-20(8-11-26-23(19)29)17-3-1-4-18(13-17)28-24(31)32-15-16-6-9-25-10-7-16;1-28-11-8-16(9-12-28)24(31)27-18-5-2-4-17(14-18)20-7-10-25-23-19(15-26-29(20)23)22(30)21-6-3-13-32-21/h1-14H,15H2,(H,28,31);2-7,10,13-16H,8-9,11-12H2,1H3,(H,27,31).
What are the key properties of 1-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperidine-4-carboxamide;pyridin-4-ylmethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate?
1-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperidine-4-carboxamide;pyridin-4-ylmethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate has a molecular weight of 901.05 g/mol, XLogP of 8.80, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperidine-4-carboxamide;pyridin-4-ylmethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate is sourced from PubChem (CID 87898487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).