N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide

C27H30FN7O2 — CID 121404144

IUPACN-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1cc(Nc2nccc(-c3c4ccccc4nn3C)n2)c(OC)cc1CCCN(C)C
InChIInChI=1S/C27H30FN7O2/c1-17(28)26(36)30-22-16-23(24(37-5)15-18(22)9-8-14-34(2)3)32-27-29-13-12-21(31-27)25-19-10-6-7-11-20(19)33-35(25)4/h6-7,10-13,15-16H,1,8-9,14H2,2-5H3,(H,30,36)(H,29,31,32)
InChIKeyWNBVNABZWFJZSN-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.70
Rot. Bonds10

About N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide

N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide (PubChem CID 121404144) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide
PubChem CID121404144
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC NameN-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1cc(Nc2nccc(-c3c4ccccc4nn3C)n2)c(OC)cc1CCCN(C)C
InChIInChI=1S/C27H30FN7O2/c1-17(28)26(36)30-22-16-23(24(37-5)15-18(22)9-8-14-34(2)3)32-27-29-13-12-21(31-27)25-19-10-6-7-11-20(19)33-35(25)4/h6-7,10-13,15-16H,1,8-9,14H2,2-5H3,(H,30,36)(H,29,31,32)
InChIKeyWNBVNABZWFJZSN-UHFFFAOYSA-N
XLogP4.70
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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AZ-5104
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Tert-Butyl {4-[4-Amino-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]-2-Methoxyphenyl}carbamate
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N-(4-Methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide
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N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide (CID 121404144) is N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cc(Nc2nccc(-c3c4ccccc4nn3C)n2)c(OC)cc1CCCN(C)C.
What is the InChIKey of N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide?
The InChIKey is WNBVNABZWFJZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-17(28)26(36)30-22-16-23(24(37-5)15-18(22)9-8-14-34(2)3)32-27-29-13-12-21(31-27)25-19-10-6-7-11-20(19)33-35(25)4/h6-7,10-13,15-16H,1,8-9,14H2,2-5H3,(H,30,36)(H,29,31,32).
What are the key properties of N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide?
N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide has a molecular weight of 503.58 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 121404144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).