N-[3-[2-[1-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(2-hydroxyethyl)piperidin-4-yl]cyclopropyl]-5-[2-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide

C43H48N12O4 — CID 142869977

IUPACN-[3-[2-[1-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(2-hydroxyethyl)piperidin-4-yl]cyclopropyl]-5-[2-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide
SMILESO=C(Nc1cc(N2CCC(C3CC3c3cnn4c(NC(=O)c5cccnc5)cc(N5CCCCC5CO)nc34)CC2CCO)nc2c(C3CC3)cnn12)c1cccnc1
InChIInChI=1S/C43H48N12O4/c56-16-11-30-17-27(10-15-53(30)37-20-38(50-42(58)28-5-3-12-44-21-28)54-40(48-37)34(23-46-54)26-8-9-26)32-18-33(32)35-24-47-55-39(51-43(59)29-6-4-13-45-22-29)19-36(49-41(35)55)52-14-2-1-7-31(52)25-57/h3-6,12-13,19-24,26-27,30-33,56-57H,1-2,7-11,14-18,25H2,(H,50,58)(H,51,59)
InChIKeyWDCXYKULTBOKRQ-UHFFFAOYSA-N
MW796.94 g/mol
LogP5.07
Rot. Bonds12

About N-[3-[2-[1-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(2-hydroxyethyl)piperidin-4-yl]cyclopropyl]-5-[2-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide

N-[3-[2-[1-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(2-hydroxyethyl)piperidin-4-yl]cyclopropyl]-5-[2-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide (PubChem CID 142869977) has the molecular formula C43H48N12O4 and a molecular weight of 796.94 g/mol. Its IUPAC name is N-[3-[2-[1-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(2-hydroxyethyl)piperidin-4-yl]cyclopropyl]-5-[2-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[1-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(2-hydroxyethyl)piperidin-4-yl]cyclopropyl]-5-[2-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide
PubChem CID142869977
Molecular FormulaC43H48N12O4
Molecular Weight796.94 g/mol
Exact Mass796.39
IUPAC NameN-[3-[2-[1-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(2-hydroxyethyl)piperidin-4-yl]cyclopropyl]-5-[2-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide
SMILESO=C(Nc1cc(N2CCC(C3CC3c3cnn4c(NC(=O)c5cccnc5)cc(N5CCCCC5CO)nc34)CC2CCO)nc2c(C3CC3)cnn12)c1cccnc1
InChIInChI=1S/C43H48N12O4/c56-16-11-30-17-27(10-15-53(30)37-20-38(50-42(58)28-5-3-12-44-21-28)54-40(48-37)34(23-46-54)26-8-9-26)32-18-33(32)35-24-47-55-39(51-43(59)29-6-4-13-45-22-29)19-36(49-41(35)55)52-14-2-1-7-31(52)25-57/h3-6,12-13,19-24,26-27,30-33,56-57H,1-2,7-11,14-18,25H2,(H,50,58)(H,51,59)
InChIKeyWDCXYKULTBOKRQ-UHFFFAOYSA-N
XLogP5.07
TPSA191.30 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.94
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze N-[3-[2-[1-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(2-hydroxyethyl)piperidin-4-yl]cyclopropyl]-5-[2-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

1-(4-{4-Morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
CID 44182308
2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide
CID 155213572
2-amino-N-[(2S)-1-hydroxypropan-2-yl]-6-[1-[oxan-4-yl-[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide
CID 155231960
2-amino-N-(1-hydroxypropan-2-yl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide
CID 155231961
2-amino-N-[(2S)-1-hydroxypropan-2-yl]-6-[1-[(S)-oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide
CID 167418744
N-[3-cyclopropyl-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide
CID 9977069
N-[3-cyclopropyl-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide
CID 9999709
N-[3-cyclopropyl-5-[[1-(hydroxymethyl)cyclopentyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide
CID 10000598
N-[3-cyclopropyl-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide
CID 10045203
N-[3-cyclopropyl-5-[2-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide
CID 10091912
N-[3-cyclopropyl-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide
CID 10092749
N-[3-cyclopropyl-5-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide
CID 10431462

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[1-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(2-hydroxyethyl)piperidin-4-yl]cyclopropyl]-5-[2-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[2-[1-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(2-hydroxyethyl)piperidin-4-yl]cyclopropyl]-5-[2-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide (CID 142869977) is N-[3-[2-[1-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(2-hydroxyethyl)piperidin-4-yl]cyclopropyl]-5-[2-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[2-[1-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(2-hydroxyethyl)piperidin-4-yl]cyclopropyl]-5-[2-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[2-[1-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(2-hydroxyethyl)piperidin-4-yl]cyclopropyl]-5-[2-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide is O=C(Nc1cc(N2CCC(C3CC3c3cnn4c(NC(=O)c5cccnc5)cc(N5CCCCC5CO)nc34)CC2CCO)nc2c(C3CC3)cnn12)c1cccnc1.
What is the InChIKey of N-[3-[2-[1-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(2-hydroxyethyl)piperidin-4-yl]cyclopropyl]-5-[2-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide?
The InChIKey is WDCXYKULTBOKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N12O4/c56-16-11-30-17-27(10-15-53(30)37-20-38(50-42(58)28-5-3-12-44-21-28)54-40(48-37)34(23-46-54)26-8-9-26)32-18-33(32)35-24-47-55-39(51-43(59)29-6-4-13-45-22-29)19-36(49-41(35)55)52-14-2-1-7-31(52)25-57/h3-6,12-13,19-24,26-27,30-33,56-57H,1-2,7-11,14-18,25H2,(H,50,58)(H,51,59).
What are the key properties of N-[3-[2-[1-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(2-hydroxyethyl)piperidin-4-yl]cyclopropyl]-5-[2-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide?
N-[3-[2-[1-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(2-hydroxyethyl)piperidin-4-yl]cyclopropyl]-5-[2-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide has a molecular weight of 796.94 g/mol, XLogP of 5.07, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[1-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(2-hydroxyethyl)piperidin-4-yl]cyclopropyl]-5-[2-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide is sourced from PubChem (CID 142869977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).