(E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide

C36H38F2N8O3 — CID 162770786

IUPAC(E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N(C)Cc5ccc(/C=C/C(=O)NOC6CCCCO6)cc5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C36H38F2N8O3/c1-22(2)46-23(3)41-35-28(37)17-26(18-30(35)46)34-29(38)20-40-36(43-34)42-31-14-13-27(19-39-31)45(4)21-25-10-8-24(9-11-25)12-15-32(47)44-49-33-7-5-6-16-48-33/h8-15,17-20,22,33H,5-7,16,21H2,1-4H3,(H,44,47)(H,39,40,42,43)/b15-12+
InChIKeyWDASANFBUWZPQD-NTCAYCPXSA-N
MW668.75 g/mol
LogP7.02
Rot. Bonds11

About (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 162770786) has the molecular formula C36H38F2N8O3 and a molecular weight of 668.75 g/mol. Its IUPAC name is (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID162770786
Molecular FormulaC36H38F2N8O3
Molecular Weight668.75 g/mol
Exact Mass668.30
IUPAC Name(E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N(C)Cc5ccc(/C=C/C(=O)NOC6CCCCO6)cc5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C36H38F2N8O3/c1-22(2)46-23(3)41-35-28(37)17-26(18-30(35)46)34-29(38)20-40-36(43-34)42-31-14-13-27(19-39-31)45(4)21-25-10-8-24(9-11-25)12-15-32(47)44-49-33-7-5-6-16-48-33/h8-15,17-20,22,33H,5-7,16,21H2,1-4H3,(H,44,47)(H,39,40,42,43)/b15-12+
InChIKeyWDASANFBUWZPQD-NTCAYCPXSA-N
XLogP7.02
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 162770786) is (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N(C)Cc5ccc(/C=C/C(=O)NOC6CCCCO6)cc5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is WDASANFBUWZPQD-NTCAYCPXSA-N. The full InChI is InChI=1S/C36H38F2N8O3/c1-22(2)46-23(3)41-35-28(37)17-26(18-30(35)46)34-29(38)20-40-36(43-34)42-31-14-13-27(19-39-31)45(4)21-25-10-8-24(9-11-25)12-15-32(47)44-49-33-7-5-6-16-48-33/h8-15,17-20,22,33H,5-7,16,21H2,1-4H3,(H,44,47)(H,39,40,42,43)/b15-12+.
What are the key properties of (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 668.75 g/mol, XLogP of 7.02, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 162770786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).