N-[5-[[5-hydroxy-2-[4-[[[5-[(4-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-pyridinyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide

C42H60N14O3 — CID 123515125

IUPACN-[5-[[5-hydroxy-2-[4-[[[5-[(4-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-pyridinyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide
SMILESCC(C)c1cnn2c(NCc3ccncc3C3CC(CNc4cc(NC(=O)C5CCNCC5)n5ncc(C(C)C)c5n4)C(O)CN3)cc(NCC3(O)CCNCC3)nc12
InChIInChI=1S/C42H60N14O3/c1-25(2)30-21-50-55-37(16-36(53-39(30)55)49-24-42(59)8-13-44-14-9-42)48-18-28-7-12-45-20-32(28)33-15-29(34(57)23-46-33)19-47-35-17-38(54-41(58)27-5-10-43-11-6-27)56-40(52-35)31(22-51-56)26(3)4/h7,12,16-17,20-22,25-27,29,33-34,43-44,46,48,57,59H,5-6,8-11,13-15,18-19,23-24H2,1-4H3,(H,47,52)(H,49,53)(H,54,58)
InChIKeyALWIGLWKPRKMMD-UHFFFAOYSA-N
MW809.04 g/mol
LogP3.61
Rot. Bonds14

About N-[5-[[5-hydroxy-2-[4-[[[5-[(4-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-pyridinyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide

N-[5-[[5-hydroxy-2-[4-[[[5-[(4-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-pyridinyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide (PubChem CID 123515125) has the molecular formula C42H60N14O3 and a molecular weight of 809.04 g/mol. Its IUPAC name is N-[5-[[5-hydroxy-2-[4-[[[5-[(4-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-pyridinyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[5-hydroxy-2-[4-[[[5-[(4-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-pyridinyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide
PubChem CID123515125
Molecular FormulaC42H60N14O3
Molecular Weight809.04 g/mol
Exact Mass808.50
IUPAC NameN-[5-[[5-hydroxy-2-[4-[[[5-[(4-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-pyridinyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide
SMILESCC(C)c1cnn2c(NCc3ccncc3C3CC(CNc4cc(NC(=O)C5CCNCC5)n5ncc(C(C)C)c5n4)C(O)CN3)cc(NCC3(O)CCNCC3)nc12
InChIInChI=1S/C42H60N14O3/c1-25(2)30-21-50-55-37(16-36(53-39(30)55)49-24-42(59)8-13-44-14-9-42)48-18-28-7-12-45-20-32(28)33-15-29(34(57)23-46-33)19-47-35-17-38(54-41(58)27-5-10-43-11-6-27)56-40(52-35)31(22-51-56)26(3)4/h7,12,16-17,20-22,25-27,29,33-34,43-44,46,48,57,59H,5-6,8-11,13-15,18-19,23-24H2,1-4H3,(H,47,52)(H,49,53)(H,54,58)
InChIKeyALWIGLWKPRKMMD-UHFFFAOYSA-N
XLogP3.61
TPSA215.01 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.04
LogP ≤ 53.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze N-[5-[[5-hydroxy-2-[4-[[[5-[(4-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-pyridinyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-5-yloctan-1-ol
CID 156021858
tert-butyl N-benzyl-N-[5-[[(2R)-9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 59534339
tert-butyl N-benzyl-N-[5-[[9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 67008166
Ethane;bis(2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol)
CID 145223633
1-[(2S)-4-[3-[4-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4-hydroxy-3-methylpentyl]-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol
CID 163853406
Ethane;3-[2-[[5-[2-[3-[2-[2-[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]methylamino]pyrimidin-4-yl]-4-(1-fluoroethyl)-1,3-oxazolidin-2-one;2-methylheptane
CID 168195363
1-[2-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]ethoxy]ethyl]-5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one
CID 168195807
1-[5-(8-amino-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl)-4-methyl-2-pyridinyl]propan-1-ol;N-[4-(6-but-3-enyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane
CID 170968055
(4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 175874034
1-[2-[2-[2-[2-[3-[4-[6-[(1S)-1-aminoethyl]-4-methyl-3-pyridinyl]-6-(trifluoromethyl)-2-pyridinyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one
CID 175874051
(4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[2-[2-[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 175874101
(3R,4R)-4-[[[7-[(7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 156526107

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-hydroxy-2-[4-[[[5-[(4-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-pyridinyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide?
The IUPAC name of N-[5-[[5-hydroxy-2-[4-[[[5-[(4-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-pyridinyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide (CID 123515125) is N-[5-[[5-hydroxy-2-[4-[[[5-[(4-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-pyridinyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[5-[[5-hydroxy-2-[4-[[[5-[(4-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-pyridinyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[5-[[5-hydroxy-2-[4-[[[5-[(4-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-pyridinyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide is CC(C)c1cnn2c(NCc3ccncc3C3CC(CNc4cc(NC(=O)C5CCNCC5)n5ncc(C(C)C)c5n4)C(O)CN3)cc(NCC3(O)CCNCC3)nc12.
What is the InChIKey of N-[5-[[5-hydroxy-2-[4-[[[5-[(4-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-pyridinyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide?
The InChIKey is ALWIGLWKPRKMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N14O3/c1-25(2)30-21-50-55-37(16-36(53-39(30)55)49-24-42(59)8-13-44-14-9-42)48-18-28-7-12-45-20-32(28)33-15-29(34(57)23-46-33)19-47-35-17-38(54-41(58)27-5-10-43-11-6-27)56-40(52-35)31(22-51-56)26(3)4/h7,12,16-17,20-22,25-27,29,33-34,43-44,46,48,57,59H,5-6,8-11,13-15,18-19,23-24H2,1-4H3,(H,47,52)(H,49,53)(H,54,58).
What are the key properties of N-[5-[[5-hydroxy-2-[4-[[[5-[(4-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-pyridinyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide?
N-[5-[[5-hydroxy-2-[4-[[[5-[(4-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-pyridinyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide has a molecular weight of 809.04 g/mol, XLogP of 3.61, 14 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-hydroxy-2-[4-[[[5-[(4-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-pyridinyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide is sourced from PubChem (CID 123515125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).