2-(aminomethyl)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-3-oxopropanal

C24H28ClFN8O2 — CID 89112726

IUPAC2-(aminomethyl)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-3-oxopropanal
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C(C=O)CN)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C24H28ClFN8O2/c1-13-7-20(29-24-28-11-18(25)22(31-24)30-21-8-14(2)32-33-21)19(26)9-17(13)15-3-5-34(6-4-15)23(36)16(10-27)12-35/h7-9,11-12,15-16H,3-6,10,27H2,1-2H3,(H3,28,29,30,31,32,33)
InChIKeyPDRJOJNNOOJGKR-UHFFFAOYSA-N
MW514.99 g/mol
LogP3.58
Rot. Bonds8

About 2-(aminomethyl)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-3-oxopropanal

2-(aminomethyl)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-3-oxopropanal (PubChem CID 89112726) has the molecular formula C24H28ClFN8O2 and a molecular weight of 514.99 g/mol. Its IUPAC name is 2-(aminomethyl)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-3-oxopropanal.

Molecular Properties

Compound Name2-(aminomethyl)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-3-oxopropanal
PubChem CID89112726
Molecular FormulaC24H28ClFN8O2
Molecular Weight514.99 g/mol
Exact Mass514.20
IUPAC Name2-(aminomethyl)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-3-oxopropanal
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C(C=O)CN)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C24H28ClFN8O2/c1-13-7-20(29-24-28-11-18(25)22(31-24)30-21-8-14(2)32-33-21)19(26)9-17(13)15-3-5-34(6-4-15)23(36)16(10-27)12-35/h7-9,11-12,15-16H,3-6,10,27H2,1-2H3,(H3,28,29,30,31,32,33)
InChIKeyPDRJOJNNOOJGKR-UHFFFAOYSA-N
XLogP3.58
TPSA141.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-3-oxopropanal?
The IUPAC name of 2-(aminomethyl)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-3-oxopropanal (CID 89112726) is 2-(aminomethyl)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-3-oxopropanal.
What is the SMILES notation for 2-(aminomethyl)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-3-oxopropanal?
The canonical SMILES for 2-(aminomethyl)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-3-oxopropanal is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C(C=O)CN)CC4)cc3F)ncc2Cl)n[nH]1.
What is the InChIKey of 2-(aminomethyl)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-3-oxopropanal?
The InChIKey is PDRJOJNNOOJGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN8O2/c1-13-7-20(29-24-28-11-18(25)22(31-24)30-21-8-14(2)32-33-21)19(26)9-17(13)15-3-5-34(6-4-15)23(36)16(10-27)12-35/h7-9,11-12,15-16H,3-6,10,27H2,1-2H3,(H3,28,29,30,31,32,33).
What are the key properties of 2-(aminomethyl)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-3-oxopropanal?
2-(aminomethyl)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-3-oxopropanal has a molecular weight of 514.99 g/mol, XLogP of 3.58, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-3-oxopropanal is sourced from PubChem (CID 89112726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).