(3S)-1-[2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol

C17H19ClN6O — CID 95220506

IUPAC(3S)-1-[2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCN(Cc1nc2ccc(Cl)cc2[nH]1)c1nccc(N2CC[C@H](O)C2)n1
InChIInChI=1S/C17H19ClN6O/c1-23(10-15-20-13-3-2-11(18)8-14(13)21-15)17-19-6-4-16(22-17)24-7-5-12(25)9-24/h2-4,6,8,12,25H,5,7,9-10H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyDWPGXAQLTIUPSN-LBPRGKRZSA-N
MW358.83 g/mol
LogP2.21
Rot. Bonds4

About (3S)-1-[2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol

(3S)-1-[2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 95220506) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is (3S)-1-[2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID95220506
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC Name(3S)-1-[2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCN(Cc1nc2ccc(Cl)cc2[nH]1)c1nccc(N2CC[C@H](O)C2)n1
InChIInChI=1S/C17H19ClN6O/c1-23(10-15-20-13-3-2-11(18)8-14(13)21-15)17-19-6-4-16(22-17)24-7-5-12(25)9-24/h2-4,6,8,12,25H,5,7,9-10H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyDWPGXAQLTIUPSN-LBPRGKRZSA-N
XLogP2.21
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol (CID 95220506) is (3S)-1-[2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol is CN(Cc1nc2ccc(Cl)cc2[nH]1)c1nccc(N2CC[C@H](O)C2)n1.
What is the InChIKey of (3S)-1-[2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is DWPGXAQLTIUPSN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19ClN6O/c1-23(10-15-20-13-3-2-11(18)8-14(13)21-15)17-19-6-4-16(22-17)24-7-5-12(25)9-24/h2-4,6,8,12,25H,5,7,9-10H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (3S)-1-[2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
(3S)-1-[2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 358.83 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 95220506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).