[(3R)-4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]morpholin-3-yl]methanol

C22H22Cl2N10O2 — CID 146242016

IUPAC[(3R)-4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]morpholin-3-yl]methanol
SMILESCn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOC[C@H]4CO)nc32)cn1
InChIInChI=1S/C22H22Cl2N10O2/c1-32-8-12(6-27-32)34-11-26-19-20(25-7-18-28-16-4-14(23)15(24)5-17(16)29-18)30-22(31-21(19)34)33-2-3-36-10-13(33)9-35/h4-6,8,11,13,35H,2-3,7,9-10H2,1H3,(H,28,29)(H,25,30,31)/t13-/m1/s1
InChIKeyIURVWZJAXQBDOE-CYBMUJFWSA-N
MW529.39 g/mol
LogP2.54
Rot. Bonds6

About [(3R)-4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]morpholin-3-yl]methanol

[(3R)-4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]morpholin-3-yl]methanol (PubChem CID 146242016) has the molecular formula C22H22Cl2N10O2 and a molecular weight of 529.39 g/mol. Its IUPAC name is [(3R)-4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]morpholin-3-yl]methanol.

Molecular Properties

Compound Name[(3R)-4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]morpholin-3-yl]methanol
PubChem CID146242016
Molecular FormulaC22H22Cl2N10O2
Molecular Weight529.39 g/mol
Exact Mass528.13
IUPAC Name[(3R)-4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]morpholin-3-yl]methanol
SMILESCn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOC[C@H]4CO)nc32)cn1
InChIInChI=1S/C22H22Cl2N10O2/c1-32-8-12(6-27-32)34-11-26-19-20(25-7-18-28-16-4-14(23)15(24)5-17(16)29-18)30-22(31-21(19)34)33-2-3-36-10-13(33)9-35/h4-6,8,11,13,35H,2-3,7,9-10H2,1H3,(H,28,29)(H,25,30,31)/t13-/m1/s1
InChIKeyIURVWZJAXQBDOE-CYBMUJFWSA-N
XLogP2.54
TPSA134.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.39
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]morpholin-3-yl]methanol?
The IUPAC name of [(3R)-4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]morpholin-3-yl]methanol (CID 146242016) is [(3R)-4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]morpholin-3-yl]methanol.
What is the SMILES notation for [(3R)-4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]morpholin-3-yl]methanol?
The canonical SMILES for [(3R)-4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]morpholin-3-yl]methanol is Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOC[C@H]4CO)nc32)cn1.
What is the InChIKey of [(3R)-4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]morpholin-3-yl]methanol?
The InChIKey is IURVWZJAXQBDOE-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22Cl2N10O2/c1-32-8-12(6-27-32)34-11-26-19-20(25-7-18-28-16-4-14(23)15(24)5-17(16)29-18)30-22(31-21(19)34)33-2-3-36-10-13(33)9-35/h4-6,8,11,13,35H,2-3,7,9-10H2,1H3,(H,28,29)(H,25,30,31)/t13-/m1/s1.
What are the key properties of [(3R)-4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]morpholin-3-yl]methanol?
[(3R)-4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]morpholin-3-yl]methanol has a molecular weight of 529.39 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]morpholin-3-yl]methanol is sourced from PubChem (CID 146242016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).