N-[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C48H59FN10O5 — CID 59190432

IUPACN-[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6CCN(CC(=O)NC(C)C)CC6)cc5CN5CCOCC5)c4)CC3)c2n1
InChIInChI=1S/C48H59FN10O5/c1-31(2)52-44(60)30-57-16-14-56(15-17-57)28-34-8-13-41(36(23-34)29-58-18-20-63-21-19-58)35-6-5-7-40(24-35)64-48-42(25-37(49)26-50-48)46(61)54-38-9-11-39(12-10-38)55-47(62)43-27-51-59-33(4)22-32(3)53-45(43)59/h5-8,13,22-27,31,38-39H,9-12,14-21,28-30H2,1-4H3,(H,52,60)(H,54,61)(H,55,62)
InChIKeyWLZOIJCCUXDIMT-UHFFFAOYSA-N
MW875.06 g/mol
LogP5.28
Rot. Bonds14

About N-[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 59190432) has the molecular formula C48H59FN10O5 and a molecular weight of 875.06 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID59190432
Molecular FormulaC48H59FN10O5
Molecular Weight875.06 g/mol
Exact Mass874.47
IUPAC NameN-[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6CCN(CC(=O)NC(C)C)CC6)cc5CN5CCOCC5)c4)CC3)c2n1
InChIInChI=1S/C48H59FN10O5/c1-31(2)52-44(60)30-57-16-14-56(15-17-57)28-34-8-13-41(36(23-34)29-58-18-20-63-21-19-58)35-6-5-7-40(24-35)64-48-42(25-37(49)26-50-48)46(61)54-38-9-11-39(12-10-38)55-47(62)43-27-51-59-33(4)22-32(3)53-45(43)59/h5-8,13,22-27,31,38-39H,9-12,14-21,28-30H2,1-4H3,(H,52,60)(H,54,61)(H,55,62)
InChIKeyWLZOIJCCUXDIMT-UHFFFAOYSA-N
XLogP5.28
TPSA158.56 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.06
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 59190432) is N-[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(C)n2ncc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6CCN(CC(=O)NC(C)C)CC6)cc5CN5CCOCC5)c4)CC3)c2n1.
What is the InChIKey of N-[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WLZOIJCCUXDIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59FN10O5/c1-31(2)52-44(60)30-57-16-14-56(15-17-57)28-34-8-13-41(36(23-34)29-58-18-20-63-21-19-58)35-6-5-7-40(24-35)64-48-42(25-37(49)26-50-48)46(61)54-38-9-11-39(12-10-38)55-47(62)43-27-51-59-33(4)22-32(3)53-45(43)59/h5-8,13,22-27,31,38-39H,9-12,14-21,28-30H2,1-4H3,(H,52,60)(H,54,61)(H,55,62).
What are the key properties of N-[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 875.06 g/mol, XLogP of 5.28, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 59190432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).