N-[4-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide

C27H26ClFN6O2 — CID 130203348

IUPACN-[4-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(n2nc(-c3ccc(OCc4cccc(F)c4)c(Cl)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H26ClFN6O2/c1-2-23(36)33-19-7-9-20(10-8-19)35-27-24(26(30)31-15-32-27)25(34-35)17-6-11-22(21(28)13-17)37-14-16-4-3-5-18(29)12-16/h2-6,11-13,15,19-20H,1,7-10,14H2,(H,33,36)(H2,30,31,32)
InChIKeyRRDMLLWHVPEZIO-UHFFFAOYSA-N
MW521.00 g/mol
LogP5.23
Rot. Bonds7

About N-[4-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide

N-[4-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide (PubChem CID 130203348) has the molecular formula C27H26ClFN6O2 and a molecular weight of 521.00 g/mol. Its IUPAC name is N-[4-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
PubChem CID130203348
Molecular FormulaC27H26ClFN6O2
Molecular Weight521.00 g/mol
Exact Mass520.18
IUPAC NameN-[4-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(n2nc(-c3ccc(OCc4cccc(F)c4)c(Cl)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H26ClFN6O2/c1-2-23(36)33-19-7-9-20(10-8-19)35-27-24(26(30)31-15-32-27)25(34-35)17-6-11-22(21(28)13-17)37-14-16-4-3-5-18(29)12-16/h2-6,11-13,15,19-20H,1,7-10,14H2,(H,33,36)(H2,30,31,32)
InChIKeyRRDMLLWHVPEZIO-UHFFFAOYSA-N
XLogP5.23
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.00
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[4-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide (CID 130203348) is N-[4-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCC(n2nc(-c3ccc(OCc4cccc(F)c4)c(Cl)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of N-[4-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?
The InChIKey is RRDMLLWHVPEZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O2/c1-2-23(36)33-19-7-9-20(10-8-19)35-27-24(26(30)31-15-32-27)25(34-35)17-6-11-22(21(28)13-17)37-14-16-4-3-5-18(29)12-16/h2-6,11-13,15,19-20H,1,7-10,14H2,(H,33,36)(H2,30,31,32).
What are the key properties of N-[4-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?
N-[4-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide has a molecular weight of 521.00 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 130203348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).