N-[(6-chloro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine

C22H23ClN10O2 — CID 146254051

IUPACN-[(6-chloro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine
SMILESCOc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cnn(C)c3)[nH]c2cc1Cl
InChIInChI=1S/C22H23ClN10O2/c1-31-11-13(9-26-31)33-12-25-19-20(29-22(30-21(19)33)32-3-5-35-6-4-32)24-10-18-27-15-7-14(23)17(34-2)8-16(15)28-18/h7-9,11-12H,3-6,10H2,1-2H3,(H,27,28)(H,24,29,30)
InChIKeyPFLWENDTYLYORX-UHFFFAOYSA-N
MW494.95 g/mol
LogP2.54
Rot. Bonds6

About N-[(6-chloro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine

N-[(6-chloro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine (PubChem CID 146254051) has the molecular formula C22H23ClN10O2 and a molecular weight of 494.95 g/mol. Its IUPAC name is N-[(6-chloro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine.

Molecular Properties

Compound NameN-[(6-chloro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine
PubChem CID146254051
Molecular FormulaC22H23ClN10O2
Molecular Weight494.95 g/mol
Exact Mass494.17
IUPAC NameN-[(6-chloro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine
SMILESCOc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cnn(C)c3)[nH]c2cc1Cl
InChIInChI=1S/C22H23ClN10O2/c1-31-11-13(9-26-31)33-12-25-19-20(29-22(30-21(19)33)32-3-5-35-6-4-32)24-10-18-27-15-7-14(23)17(34-2)8-16(15)28-18/h7-9,11-12H,3-6,10H2,1-2H3,(H,27,28)(H,24,29,30)
InChIKeyPFLWENDTYLYORX-UHFFFAOYSA-N
XLogP2.54
TPSA123.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.95
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?
The IUPAC name of N-[(6-chloro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine (CID 146254051) is N-[(6-chloro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine.
What is the SMILES notation for N-[(6-chloro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?
The canonical SMILES for N-[(6-chloro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine is COc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cnn(C)c3)[nH]c2cc1Cl.
What is the InChIKey of N-[(6-chloro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?
The InChIKey is PFLWENDTYLYORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN10O2/c1-31-11-13(9-26-31)33-12-25-19-20(29-22(30-21(19)33)32-3-5-35-6-4-32)24-10-18-27-15-7-14(23)17(34-2)8-16(15)28-18/h7-9,11-12H,3-6,10H2,1-2H3,(H,27,28)(H,24,29,30).
What are the key properties of N-[(6-chloro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?
N-[(6-chloro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine has a molecular weight of 494.95 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine is sourced from PubChem (CID 146254051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).