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

C29H34FN7O4 — CID 134228868

IUPACN-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(OC)n(C(C)C)c4c3)n2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C29H34FN7O4/c1-8-26(38)32-22-15-21(24(39-6)16-25(22)41-12-11-36(4)5)34-28-31-10-9-20(33-28)18-13-19(30)27-23(14-18)37(17(2)3)29(35-27)40-7/h8-10,13-17H,1,11-12H2,2-7H3,(H,32,38)(H,31,33,34)
InChIKeyKJCNNUJZULRUCH-UHFFFAOYSA-N
MW563.63 g/mol
LogP5.04
Rot. Bonds12

About N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methoxy-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-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 134228868) has the molecular formula C29H34FN7O4 and a molecular weight of 563.63 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methoxy-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-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID134228868
Molecular FormulaC29H34FN7O4
Molecular Weight563.63 g/mol
Exact Mass563.27
IUPAC NameN-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(OC)n(C(C)C)c4c3)n2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C29H34FN7O4/c1-8-26(38)32-22-15-21(24(39-6)16-25(22)41-12-11-36(4)5)34-28-31-10-9-20(33-28)18-13-19(30)27-23(14-18)37(17(2)3)29(35-27)40-7/h8-10,13-17H,1,11-12H2,2-7H3,(H,32,38)(H,31,33,34)
InChIKeyKJCNNUJZULRUCH-UHFFFAOYSA-N
XLogP5.04
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-methoxy-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-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 134228868) is N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methoxy-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-methoxy-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-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(OC)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-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is KJCNNUJZULRUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O4/c1-8-26(38)32-22-15-21(24(39-6)16-25(22)41-12-11-36(4)5)34-28-31-10-9-20(33-28)18-13-19(30)27-23(14-18)37(17(2)3)29(35-27)40-7/h8-10,13-17H,1,11-12H2,2-7H3,(H,32,38)(H,31,33,34).
What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methoxy-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-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 563.63 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 134228868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).