N-[[4-[2-[[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

C27H35FN8O2 — CID 122639020

IUPACN-[[4-[2-[[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCc1cc(-c2ccnc(Nc3cnn(C4CCNCC4F)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
InChIInChI=1S/C27H35FN8O2/c1-17(2)38-22-15-35(16-22)27(37)31-11-20-5-4-19(10-18(20)3)24-6-9-30-26(34-24)33-21-12-32-36(14-21)25-7-8-29-13-23(25)28/h4-6,9-10,12,14,17,22-23,25,29H,7-8,11,13,15-16H2,1-3H3,(H,31,37)(H,30,33,34)
InChIKeyKDSQJWQDVMUHIE-UHFFFAOYSA-N
MW522.63 g/mol
LogP3.58
Rot. Bonds8

About N-[[4-[2-[[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

N-[[4-[2-[[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 122639020) has the molecular formula C27H35FN8O2 and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[[4-[2-[[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-[[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
PubChem CID122639020
Molecular FormulaC27H35FN8O2
Molecular Weight522.63 g/mol
Exact Mass522.29
IUPAC NameN-[[4-[2-[[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCc1cc(-c2ccnc(Nc3cnn(C4CCNCC4F)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
InChIInChI=1S/C27H35FN8O2/c1-17(2)38-22-15-35(16-22)27(37)31-11-20-5-4-19(10-18(20)3)24-6-9-30-26(34-24)33-21-12-32-36(14-21)25-7-8-29-13-23(25)28/h4-6,9-10,12,14,17,22-23,25,29H,7-8,11,13,15-16H2,1-3H3,(H,31,37)(H,30,33,34)
InChIKeyKDSQJWQDVMUHIE-UHFFFAOYSA-N
XLogP3.58
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[4-[2-[[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
The IUPAC name of N-[[4-[2-[[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 122639020) is N-[[4-[2-[[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.
What is the SMILES notation for N-[[4-[2-[[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
The canonical SMILES for N-[[4-[2-[[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is Cc1cc(-c2ccnc(Nc3cnn(C4CCNCC4F)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1.
What is the InChIKey of N-[[4-[2-[[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
The InChIKey is KDSQJWQDVMUHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN8O2/c1-17(2)38-22-15-35(16-22)27(37)31-11-20-5-4-19(10-18(20)3)24-6-9-30-26(34-24)33-21-12-32-36(14-21)25-7-8-29-13-23(25)28/h4-6,9-10,12,14,17,22-23,25,29H,7-8,11,13,15-16H2,1-3H3,(H,31,37)(H,30,33,34).
What are the key properties of N-[[4-[2-[[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
N-[[4-[2-[[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 522.63 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 122639020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).