2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone

C29H34ClF2N9O4 — CID 126724845

IUPAC2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1cc(NC(O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)N1CCN(CCN2CCOCC2)CC1
InChIInChI=1S/C29H34ClF2N9O4/c30-20-2-3-24(45-29(31)32)21(16-20)26-23(35-28(43)22-17-34-41-5-1-4-33-27(22)41)18-40(36-26)19-25(42)39-10-8-37(9-11-39)6-7-38-12-14-44-15-13-38/h1-5,16-18,28-29,35,43H,6-15,19H2
InChIKeyNTSTWMVCDBDNCE-UHFFFAOYSA-N
MW646.10 g/mol
LogP2.43
Rot. Bonds11

About 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone

2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone (PubChem CID 126724845) has the molecular formula C29H34ClF2N9O4 and a molecular weight of 646.10 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
PubChem CID126724845
Molecular FormulaC29H34ClF2N9O4
Molecular Weight646.10 g/mol
Exact Mass645.24
IUPAC Name2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1cc(NC(O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)N1CCN(CCN2CCOCC2)CC1
InChIInChI=1S/C29H34ClF2N9O4/c30-20-2-3-24(45-29(31)32)21(16-20)26-23(35-28(43)22-17-34-41-5-1-4-33-27(22)41)18-40(36-26)19-25(42)39-10-8-37(9-11-39)6-7-38-12-14-44-15-13-38/h1-5,16-18,28-29,35,43H,6-15,19H2
InChIKeyNTSTWMVCDBDNCE-UHFFFAOYSA-N
XLogP2.43
TPSA125.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.10
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone (CID 126724845) is 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone is O=C(Cn1cc(NC(O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)N1CCN(CCN2CCOCC2)CC1.
What is the InChIKey of 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone?
The InChIKey is NTSTWMVCDBDNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF2N9O4/c30-20-2-3-24(45-29(31)32)21(16-20)26-23(35-28(43)22-17-34-41-5-1-4-33-27(22)41)18-40(36-26)19-25(42)39-10-8-37(9-11-39)6-7-38-12-14-44-15-13-38/h1-5,16-18,28-29,35,43H,6-15,19H2.
What are the key properties of 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone?
2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone has a molecular weight of 646.10 g/mol, XLogP of 2.43, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 126724845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).