N-[1-[6-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]cyclopropanecarboxamide

C28H31N7O3S — CID 130194799

IUPACN-[1-[6-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]cyclopropanecarboxamide
SMILESCOc1ccc([C@@H](C)Nc2cc(C(=O)N3CCC(NC(=O)C4CC4)CC3)nc(-c3cnn4ccsc34)n2)cc1
InChIInChI=1S/C28H31N7O3S/c1-17(18-5-7-21(38-2)8-6-18)30-24-15-23(32-25(33-24)22-16-29-35-13-14-39-28(22)35)27(37)34-11-9-20(10-12-34)31-26(36)19-3-4-19/h5-8,13-17,19-20H,3-4,9-12H2,1-2H3,(H,31,36)(H,30,32,33)/t17-/m1/s1
InChIKeyLKPXQHAOSIUFGZ-QGZVFWFLSA-N
MW545.67 g/mol
LogP4.17
Rot. Bonds8

About N-[1-[6-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]cyclopropanecarboxamide

N-[1-[6-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]cyclopropanecarboxamide (PubChem CID 130194799) has the molecular formula C28H31N7O3S and a molecular weight of 545.67 g/mol. Its IUPAC name is N-[1-[6-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[6-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]cyclopropanecarboxamide
PubChem CID130194799
Molecular FormulaC28H31N7O3S
Molecular Weight545.67 g/mol
Exact Mass545.22
IUPAC NameN-[1-[6-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]cyclopropanecarboxamide
SMILESCOc1ccc([C@@H](C)Nc2cc(C(=O)N3CCC(NC(=O)C4CC4)CC3)nc(-c3cnn4ccsc34)n2)cc1
InChIInChI=1S/C28H31N7O3S/c1-17(18-5-7-21(38-2)8-6-18)30-24-15-23(32-25(33-24)22-16-29-35-13-14-39-28(22)35)27(37)34-11-9-20(10-12-34)31-26(36)19-3-4-19/h5-8,13-17,19-20H,3-4,9-12H2,1-2H3,(H,31,36)(H,30,32,33)/t17-/m1/s1
InChIKeyLKPXQHAOSIUFGZ-QGZVFWFLSA-N
XLogP4.17
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[1-[6-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[6-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]cyclopropanecarboxamide (CID 130194799) is N-[1-[6-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[6-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[6-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]cyclopropanecarboxamide is COc1ccc([C@@H](C)Nc2cc(C(=O)N3CCC(NC(=O)C4CC4)CC3)nc(-c3cnn4ccsc34)n2)cc1.
What is the InChIKey of N-[1-[6-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]cyclopropanecarboxamide?
The InChIKey is LKPXQHAOSIUFGZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H31N7O3S/c1-17(18-5-7-21(38-2)8-6-18)30-24-15-23(32-25(33-24)22-16-29-35-13-14-39-28(22)35)27(37)34-11-9-20(10-12-34)31-26(36)19-3-4-19/h5-8,13-17,19-20H,3-4,9-12H2,1-2H3,(H,31,36)(H,30,32,33)/t17-/m1/s1.
What are the key properties of N-[1-[6-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]cyclopropanecarboxamide?
N-[1-[6-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]cyclopropanecarboxamide has a molecular weight of 545.67 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 130194799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).