1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C30H32F3N9O2 — CID 57424559

IUPAC1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C[C@@H]6C[C@H]5CO6)c5cnn(CC(F)(F)F)c5n4)cc3)cc2)CC1
InChIInChI=1S/C30H32F3N9O2/c1-39-10-12-40(13-11-39)22-8-6-21(7-9-22)36-29(43)35-20-4-2-19(3-5-20)26-37-27(41-16-24-14-23(41)17-44-24)25-15-34-42(28(25)38-26)18-30(31,32)33/h2-9,15,23-24H,10-14,16-18H2,1H3,(H2,35,36,43)/t23-,24-/m0/s1
InChIKeyNRFWZNMEBOVDDF-ZEQRLZLVSA-N
MW607.64 g/mol
LogP4.43
Rot. Bonds6

About 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 57424559) has the molecular formula C30H32F3N9O2 and a molecular weight of 607.64 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
PubChem CID57424559
Molecular FormulaC30H32F3N9O2
Molecular Weight607.64 g/mol
Exact Mass607.26
IUPAC Name1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C[C@@H]6C[C@H]5CO6)c5cnn(CC(F)(F)F)c5n4)cc3)cc2)CC1
InChIInChI=1S/C30H32F3N9O2/c1-39-10-12-40(13-11-39)22-8-6-21(7-9-22)36-29(43)35-20-4-2-19(3-5-20)26-37-27(41-16-24-14-23(41)17-44-24)25-15-34-42(28(25)38-26)18-30(31,32)33/h2-9,15,23-24H,10-14,16-18H2,1H3,(H2,35,36,43)/t23-,24-/m0/s1
InChIKeyNRFWZNMEBOVDDF-ZEQRLZLVSA-N
XLogP4.43
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.64
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 57424559) is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C[C@@H]6C[C@H]5CO6)c5cnn(CC(F)(F)F)c5n4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is NRFWZNMEBOVDDF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H32F3N9O2/c1-39-10-12-40(13-11-39)22-8-6-21(7-9-22)36-29(43)35-20-4-2-19(3-5-20)26-37-27(41-16-24-14-23(41)17-44-24)25-15-34-42(28(25)38-26)18-30(31,32)33/h2-9,15,23-24H,10-14,16-18H2,1H3,(H2,35,36,43)/t23-,24-/m0/s1.
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 607.64 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 57424559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).