N-[5-[[9-(3-fluorophenyl)purin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide

C27H29FN8O2 — CID 122475305

IUPACN-[5-[[9-(3-fluorophenyl)purin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3ncn(-c4cccc(F)c4)c3n2)c(OC)cc1N(C)C1CCN(C)C1
InChIInChI=1S/C27H29FN8O2/c1-5-25(37)31-20-12-21(24(38-4)13-23(20)35(3)19-9-10-34(2)15-19)32-27-29-14-22-26(33-27)36(16-30-22)18-8-6-7-17(28)11-18/h5-8,11-14,16,19H,1,9-10,15H2,2-4H3,(H,31,37)(H,29,32,33)
InChIKeyYJPCSIMFLAEVQN-UHFFFAOYSA-N
MW516.58 g/mol
LogP3.97
Rot. Bonds8

About N-[5-[[9-(3-fluorophenyl)purin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide

N-[5-[[9-(3-fluorophenyl)purin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (PubChem CID 122475305) has the molecular formula C27H29FN8O2 and a molecular weight of 516.58 g/mol. Its IUPAC name is N-[5-[[9-(3-fluorophenyl)purin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[9-(3-fluorophenyl)purin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
PubChem CID122475305
Molecular FormulaC27H29FN8O2
Molecular Weight516.58 g/mol
Exact Mass516.24
IUPAC NameN-[5-[[9-(3-fluorophenyl)purin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3ncn(-c4cccc(F)c4)c3n2)c(OC)cc1N(C)C1CCN(C)C1
InChIInChI=1S/C27H29FN8O2/c1-5-25(37)31-20-12-21(24(38-4)13-23(20)35(3)19-9-10-34(2)15-19)32-27-29-14-22-26(33-27)36(16-30-22)18-8-6-7-17(28)11-18/h5-8,11-14,16,19H,1,9-10,15H2,2-4H3,(H,31,37)(H,29,32,33)
InChIKeyYJPCSIMFLAEVQN-UHFFFAOYSA-N
XLogP3.97
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[5-[[9-(3-fluorophenyl)purin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[9-(3-fluorophenyl)purin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (CID 122475305) is N-[5-[[9-(3-fluorophenyl)purin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[9-(3-fluorophenyl)purin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[9-(3-fluorophenyl)purin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3ncn(-c4cccc(F)c4)c3n2)c(OC)cc1N(C)C1CCN(C)C1.
What is the InChIKey of N-[5-[[9-(3-fluorophenyl)purin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?
The InChIKey is YJPCSIMFLAEVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O2/c1-5-25(37)31-20-12-21(24(38-4)13-23(20)35(3)19-9-10-34(2)15-19)32-27-29-14-22-26(33-27)36(16-30-22)18-8-6-7-17(28)11-18/h5-8,11-14,16,19H,1,9-10,15H2,2-4H3,(H,31,37)(H,29,32,33).
What are the key properties of N-[5-[[9-(3-fluorophenyl)purin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?
N-[5-[[9-(3-fluorophenyl)purin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide has a molecular weight of 516.58 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[9-(3-fluorophenyl)purin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122475305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).