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

C35H45F2N9O2 — CID 175079131

IUPAC(3R)-3-[6-[2-[[(2R,4R,5R)-4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]piperidin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid
SMILESCCN1CCN(C[C@H]2CN[C@H](Nc3ncc(F)c(-c4cc(F)c5nc(C)n([C@H](C)CC(=O)O)c5c4)n3)C[C@H]2NCc2ccccc2)CC1
InChIInChI=1S/C35H45F2N9O2/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/h5-9,15-16,20,22,26,29,31,38-39H,4,10-14,17-19,21H2,1-3H3,(H,47,48)(H,40,42,43)/t22-,26-,29-,31-/m1/s1
InChIKeyKQHJHXUBPOFQTP-BWKAUBQGSA-N
MW661.80 g/mol
LogP4.26
Rot. Bonds12

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

(3R)-3-[6-[2-[[(2R,4R,5R)-4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]piperidin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid (PubChem CID 175079131) has the molecular formula C35H45F2N9O2 and a molecular weight of 661.80 g/mol. Its IUPAC name is (3R)-3-[6-[2-[[(2R,4R,5R)-4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]piperidin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[6-[2-[[(2R,4R,5R)-4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]piperidin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid
PubChem CID175079131
Molecular FormulaC35H45F2N9O2
Molecular Weight661.80 g/mol
Exact Mass661.37
IUPAC Name(3R)-3-[6-[2-[[(2R,4R,5R)-4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]piperidin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid
SMILESCCN1CCN(C[C@H]2CN[C@H](Nc3ncc(F)c(-c4cc(F)c5nc(C)n([C@H](C)CC(=O)O)c5c4)n3)C[C@H]2NCc2ccccc2)CC1
InChIInChI=1S/C35H45F2N9O2/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/h5-9,15-16,20,22,26,29,31,38-39H,4,10-14,17-19,21H2,1-3H3,(H,47,48)(H,40,42,43)/t22-,26-,29-,31-/m1/s1
InChIKeyKQHJHXUBPOFQTP-BWKAUBQGSA-N
XLogP4.26
TPSA123.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.80
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-[6-[2-[[(2R,4R,5R)-4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]piperidin-2-yl]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-[[(2R,4R,5R)-4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]piperidin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid?
The IUPAC name of (3R)-3-[6-[2-[[(2R,4R,5R)-4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]piperidin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid (CID 175079131) is (3R)-3-[6-[2-[[(2R,4R,5R)-4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]piperidin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid.
What is the SMILES notation for (3R)-3-[6-[2-[[(2R,4R,5R)-4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]piperidin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid?
The canonical SMILES for (3R)-3-[6-[2-[[(2R,4R,5R)-4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]piperidin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid is CCN1CCN(C[C@H]2CN[C@H](Nc3ncc(F)c(-c4cc(F)c5nc(C)n([C@H](C)CC(=O)O)c5c4)n3)C[C@H]2NCc2ccccc2)CC1.
What is the InChIKey of (3R)-3-[6-[2-[[(2R,4R,5R)-4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]piperidin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid?
The InChIKey is KQHJHXUBPOFQTP-BWKAUBQGSA-N. The full InChI is InChI=1S/C35H45F2N9O2/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/h5-9,15-16,20,22,26,29,31,38-39H,4,10-14,17-19,21H2,1-3H3,(H,47,48)(H,40,42,43)/t22-,26-,29-,31-/m1/s1.
What are the key properties of (3R)-3-[6-[2-[[(2R,4R,5R)-4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]piperidin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid?
(3R)-3-[6-[2-[[(2R,4R,5R)-4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]piperidin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid has a molecular weight of 661.80 g/mol, XLogP of 4.26, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-[2-[[(2R,4R,5R)-4-(benzylamino)-5-[(4-ethylpiperazin-1-yl)methyl]piperidin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 175079131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).