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

C21H20Cl2N10O — CID 139600338

IUPACN-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine
SMILESCn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1
InChIInChI=1S/C21H20Cl2N10O/c1-31-10-12(8-26-31)33-11-25-18-19(29-21(30-20(18)33)32-2-4-34-5-3-32)24-9-17-27-15-6-13(22)14(23)7-16(15)28-17/h6-8,10-11H,2-5,9H2,1H3,(H,27,28)(H,24,29,30)
InChIKeyFSELUFUYNUNZKD-UHFFFAOYSA-N
MW499.37 g/mol
LogP3.18
Rot. Bonds5

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

N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine (PubChem CID 139600338) has the molecular formula C21H20Cl2N10O and a molecular weight of 499.37 g/mol. Its IUPAC name is N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine.

Molecular Properties

Compound NameN-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine
PubChem CID139600338
Molecular FormulaC21H20Cl2N10O
Molecular Weight499.37 g/mol
Exact Mass498.12
IUPAC NameN-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine
SMILESCn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1
InChIInChI=1S/C21H20Cl2N10O/c1-31-10-12(8-26-31)33-11-25-18-19(29-21(30-20(18)33)32-2-4-34-5-3-32)24-9-17-27-15-6-13(22)14(23)7-16(15)28-17/h6-8,10-11H,2-5,9H2,1H3,(H,27,28)(H,24,29,30)
InChIKeyFSELUFUYNUNZKD-UHFFFAOYSA-N
XLogP3.18
TPSA114.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(S)-1-(2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)pyrrolidin-1-yl)-3-(4-(1-methyl-5-(pyridin-4-yl)-1H-pyrazol-3-yl)piperidin-1-yl)propan-1-one
CID 51003599
N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-9-pyridin-3-ylpurin-6-amine
CID 145966696
(S)-1-(2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)pyrrolidin-1-yl)-3-(4-(1-ethyl-3-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)propan-1-one
CID 51003396
(S)-1-(2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)pyrrolidin-1-yl)-3-(4-(1-methyl-5-(pyridin-3-yl)-1H-pyrazol-3-yl)piperidin-1-yl)propan-1-one
CID 53317388
(S)-3-(4-(1H-pyrazol-1-yl)piperidin-1-yl)-1-(2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)pyrrolidin-1-yl)propan-1-one
CID 53321297
5,6-dichloro-2-[(2S)-1-[6-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
CID 57392571
N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-pyridin-3-ylpurin-6-amine
CID 145967302
N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine
CID 145970533
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-9-pyridin-3-ylpurin-6-amine
CID 145970735
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-pyridin-3-ylpurin-6-amine
CID 145975378
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine
CID 145976109
[(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

Frequently Asked Questions

What is the IUPAC name of N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?
The IUPAC name of N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine (CID 139600338) is N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine.
What is the SMILES notation for N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?
The canonical SMILES for N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine is Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1.
What is the InChIKey of N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?
The InChIKey is FSELUFUYNUNZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N10O/c1-31-10-12(8-26-31)33-11-25-18-19(29-21(30-20(18)33)32-2-4-34-5-3-32)24-9-17-27-15-6-13(22)14(23)7-16(15)28-17/h6-8,10-11H,2-5,9H2,1H3,(H,27,28)(H,24,29,30).
What are the key properties of N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?
N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine has a molecular weight of 499.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine is sourced from PubChem (CID 139600338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).