(3R)-3-[6-[2-[[4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid

C35H39F2N9O2 — CID 166707164

IUPAC(3R)-3-[6-[2-[[4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid
SMILESCCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n([C@H](C)CC(=O)O)c5c4)n3)cc2NCc2ccccc2)CC1
InChIInChI=1S/C35H39F2N9O2/c1-4-44-10-12-45(13-11-44)21-26-19-39-31(17-29(26)38-18-24-8-6-5-7-9-24)42-35-40-20-28(37)33(43-35)25-15-27(36)34-30(16-25)46(23(3)41-34)22(2)14-32(47)48/h5-9,15-17,19-20,22H,4,10-14,18,21H2,1-3H3,(H,47,48)(H2,38,39,40,42,43)/t22-/m1/s1
InChIKeyLPWRDVJQZLWGDD-JOCHJYFZSA-N
MW655.75 g/mol
LogP6.00
Rot. Bonds12

About (3R)-3-[6-[2-[[4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid

(3R)-3-[6-[2-[[4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid (PubChem CID 166707164) has the molecular formula C35H39F2N9O2 and a molecular weight of 655.75 g/mol. Its IUPAC name is (3R)-3-[6-[2-[[4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[6-[2-[[4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid
PubChem CID166707164
Molecular FormulaC35H39F2N9O2
Molecular Weight655.75 g/mol
Exact Mass655.32
IUPAC Name(3R)-3-[6-[2-[[4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid
SMILESCCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n([C@H](C)CC(=O)O)c5c4)n3)cc2NCc2ccccc2)CC1
InChIInChI=1S/C35H39F2N9O2/c1-4-44-10-12-45(13-11-44)21-26-19-39-31(17-29(26)38-18-24-8-6-5-7-9-24)42-35-40-20-28(37)33(43-35)25-15-27(36)34-30(16-25)46(23(3)41-34)22(2)14-32(47)48/h5-9,15-17,19-20,22H,4,10-14,18,21H2,1-3H3,(H,47,48)(H2,38,39,40,42,43)/t22-/m1/s1
InChIKeyLPWRDVJQZLWGDD-JOCHJYFZSA-N
XLogP6.00
TPSA124.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-[6-[2-[[4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-[2-[[4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid?
The IUPAC name of (3R)-3-[6-[2-[[4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid (CID 166707164) is (3R)-3-[6-[2-[[4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid.
What is the SMILES notation for (3R)-3-[6-[2-[[4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid?
The canonical SMILES for (3R)-3-[6-[2-[[4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid is CCN1CCN(Cc2cnc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n([C@H](C)CC(=O)O)c5c4)n3)cc2NCc2ccccc2)CC1.
What is the InChIKey of (3R)-3-[6-[2-[[4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid?
The InChIKey is LPWRDVJQZLWGDD-JOCHJYFZSA-N. The full InChI is InChI=1S/C35H39F2N9O2/c1-4-44-10-12-45(13-11-44)21-26-19-39-31(17-29(26)38-18-24-8-6-5-7-9-24)42-35-40-20-28(37)33(43-35)25-15-27(36)34-30(16-25)46(23(3)41-34)22(2)14-32(47)48/h5-9,15-17,19-20,22H,4,10-14,18,21H2,1-3H3,(H,47,48)(H2,38,39,40,42,43)/t22-/m1/s1.
What are the key properties of (3R)-3-[6-[2-[[4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid?
(3R)-3-[6-[2-[[4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid has a molecular weight of 655.75 g/mol, XLogP of 6.00, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-[2-[[4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 166707164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).