N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C29H34FN7O3 — CID 134228672

IUPACN-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C29H34FN7O3/c1-8-27(38)33-23-15-22(25(39-7)16-26(23)40-12-11-36(5)6)35-29-31-10-9-21(34-29)19-13-20(30)28-24(14-19)37(17(2)3)18(4)32-28/h8-10,13-17H,1,11-12H2,2-7H3,(H,33,38)(H,31,34,35)
InChIKeyDCLMHPCBCOVNMN-UHFFFAOYSA-N
MW547.64 g/mol
LogP5.34
Rot. Bonds11

About N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 134228672) has the molecular formula C29H34FN7O3 and a molecular weight of 547.64 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID134228672
Molecular FormulaC29H34FN7O3
Molecular Weight547.64 g/mol
Exact Mass547.27
IUPAC NameN-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C29H34FN7O3/c1-8-27(38)33-23-15-22(25(39-7)16-26(23)40-12-11-36(5)6)35-29-31-10-9-21(34-29)19-13-20(30)28-24(14-19)37(17(2)3)18(4)32-28/h8-10,13-17H,1,11-12H2,2-7H3,(H,33,38)(H,31,34,35)
InChIKeyDCLMHPCBCOVNMN-UHFFFAOYSA-N
XLogP5.34
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 55.34
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)ethoxy]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 134228672) is N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1OCCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is DCLMHPCBCOVNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O3/c1-8-27(38)33-23-15-22(25(39-7)16-26(23)40-12-11-36(5)6)35-29-31-10-9-21(34-29)19-13-20(30)28-24(14-19)37(17(2)3)18(4)32-28/h8-10,13-17H,1,11-12H2,2-7H3,(H,33,38)(H,31,34,35).
What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 547.64 g/mol, XLogP of 5.34, 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)ethoxy]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 134228672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).