N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-propan-2-ylindazol-6-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C29H35FN8O2 — CID 134228532

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-propan-2-ylindazol-6-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4cnn(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H35FN8O2/c1-8-28(39)33-23-15-24(27(40-7)16-26(23)37(6)12-11-36(4)5)35-29-31-10-9-22(34-29)19-13-21(30)20-17-32-38(18(2)3)25(20)14-19/h8-10,13-18H,1,11-12H2,2-7H3,(H,33,39)(H,31,34,35)
InChIKeyXJBRCVDTSGWXEI-UHFFFAOYSA-N
MW546.65 g/mol
LogP5.09
Rot. Bonds11

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-propan-2-ylindazol-6-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-propan-2-ylindazol-6-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 134228532) has the molecular formula C29H35FN8O2 and a molecular weight of 546.65 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-propan-2-ylindazol-6-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-propan-2-ylindazol-6-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID134228532
Molecular FormulaC29H35FN8O2
Molecular Weight546.65 g/mol
Exact Mass546.29
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-propan-2-ylindazol-6-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4cnn(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H35FN8O2/c1-8-28(39)33-23-15-24(27(40-7)16-26(23)37(6)12-11-36(4)5)35-29-31-10-9-22(34-29)19-13-21(30)20-17-32-38(18(2)3)25(20)14-19/h8-10,13-18H,1,11-12H2,2-7H3,(H,33,39)(H,31,34,35)
InChIKeyXJBRCVDTSGWXEI-UHFFFAOYSA-N
XLogP5.09
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 55.09
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-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-propan-2-ylindazol-6-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-propan-2-ylindazol-6-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 134228532) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-propan-2-ylindazol-6-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-propan-2-ylindazol-6-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-propan-2-ylindazol-6-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4cnn(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-propan-2-ylindazol-6-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is XJBRCVDTSGWXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O2/c1-8-28(39)33-23-15-24(27(40-7)16-26(23)37(6)12-11-36(4)5)35-29-31-10-9-22(34-29)19-13-21(30)20-17-32-38(18(2)3)25(20)14-19/h8-10,13-18H,1,11-12H2,2-7H3,(H,33,39)(H,31,34,35).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-propan-2-ylindazol-6-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-propan-2-ylindazol-6-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 546.65 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-propan-2-ylindazol-6-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 134228532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).