1-[4-(aminomethyl)cyclohexyl]-3-[(2S)-2-fluoro-2-phenoxy-1H-quinolin-7-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C27H28FN7O — CID 69327283

IUPAC1-[4-(aminomethyl)cyclohexyl]-3-[(2S)-2-fluoro-2-phenoxy-1H-quinolin-7-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNCC1CCC(n2nc(-c3ccc4c(c3)N[C@](F)(Oc3ccccc3)C=C4)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H28FN7O/c28-27(36-21-4-2-1-3-5-21)13-12-18-8-9-19(14-22(18)33-27)24-23-25(30)31-16-32-26(23)35(34-24)20-10-6-17(15-29)7-11-20/h1-5,8-9,12-14,16-17,20,33H,6-7,10-11,15,29H2,(H2,30,31,32)/t17?,20?,27-/m0/s1
InChIKeyCRXJJQBDYZXDLD-GJYYTEAASA-N
MW485.57 g/mol
LogP4.91
Rot. Bonds5

About 1-[4-(aminomethyl)cyclohexyl]-3-[(2S)-2-fluoro-2-phenoxy-1H-quinolin-7-yl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[4-(aminomethyl)cyclohexyl]-3-[(2S)-2-fluoro-2-phenoxy-1H-quinolin-7-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 69327283) has the molecular formula C27H28FN7O and a molecular weight of 485.57 g/mol. Its IUPAC name is 1-[4-(aminomethyl)cyclohexyl]-3-[(2S)-2-fluoro-2-phenoxy-1H-quinolin-7-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[4-(aminomethyl)cyclohexyl]-3-[(2S)-2-fluoro-2-phenoxy-1H-quinolin-7-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID69327283
Molecular FormulaC27H28FN7O
Molecular Weight485.57 g/mol
Exact Mass485.23
IUPAC Name1-[4-(aminomethyl)cyclohexyl]-3-[(2S)-2-fluoro-2-phenoxy-1H-quinolin-7-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNCC1CCC(n2nc(-c3ccc4c(c3)N[C@](F)(Oc3ccccc3)C=C4)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H28FN7O/c28-27(36-21-4-2-1-3-5-21)13-12-18-8-9-19(14-22(18)33-27)24-23-25(30)31-16-32-26(23)35(34-24)20-10-6-17(15-29)7-11-20/h1-5,8-9,12-14,16-17,20,33H,6-7,10-11,15,29H2,(H2,30,31,32)/t17?,20?,27-/m0/s1
InChIKeyCRXJJQBDYZXDLD-GJYYTEAASA-N
XLogP4.91
TPSA116.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-3-[(2S)-2-fluoro-2-phenoxy-1H-quinolin-7-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-3-[(2S)-2-fluoro-2-phenoxy-1H-quinolin-7-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 69327283) is 1-[4-(aminomethyl)cyclohexyl]-3-[(2S)-2-fluoro-2-phenoxy-1H-quinolin-7-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[4-(aminomethyl)cyclohexyl]-3-[(2S)-2-fluoro-2-phenoxy-1H-quinolin-7-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[4-(aminomethyl)cyclohexyl]-3-[(2S)-2-fluoro-2-phenoxy-1H-quinolin-7-yl]pyrazolo[3,4-d]pyrimidin-4-amine is NCC1CCC(n2nc(-c3ccc4c(c3)N[C@](F)(Oc3ccccc3)C=C4)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-(aminomethyl)cyclohexyl]-3-[(2S)-2-fluoro-2-phenoxy-1H-quinolin-7-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CRXJJQBDYZXDLD-GJYYTEAASA-N. The full InChI is InChI=1S/C27H28FN7O/c28-27(36-21-4-2-1-3-5-21)13-12-18-8-9-19(14-22(18)33-27)24-23-25(30)31-16-32-26(23)35(34-24)20-10-6-17(15-29)7-11-20/h1-5,8-9,12-14,16-17,20,33H,6-7,10-11,15,29H2,(H2,30,31,32)/t17?,20?,27-/m0/s1.
What are the key properties of 1-[4-(aminomethyl)cyclohexyl]-3-[(2S)-2-fluoro-2-phenoxy-1H-quinolin-7-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[4-(aminomethyl)cyclohexyl]-3-[(2S)-2-fluoro-2-phenoxy-1H-quinolin-7-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 485.57 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)cyclohexyl]-3-[(2S)-2-fluoro-2-phenoxy-1H-quinolin-7-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 69327283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).