N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine

C23H29N9O2 — CID 50930759

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine
SMILESc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4CCN3CCOCC3)nc2c1
InChIInChI=1S/C23H29N9O2/c1-2-4-18-17(3-1)26-19(27-18)15-24-21-20-22(29-23(28-21)31-9-13-34-14-10-31)32(16-25-20)6-5-30-7-11-33-12-8-30/h1-4,16H,5-15H2,(H,26,27)(H,24,28,29)
InChIKeyACMVPYVVUNANJY-UHFFFAOYSA-N
MW463.55 g/mol
LogP1.48
Rot. Bonds7

About N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine

N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine (PubChem CID 50930759) has the molecular formula C23H29N9O2 and a molecular weight of 463.55 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine
PubChem CID50930759
Molecular FormulaC23H29N9O2
Molecular Weight463.55 g/mol
Exact Mass463.24
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine
SMILESc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4CCN3CCOCC3)nc2c1
InChIInChI=1S/C23H29N9O2/c1-2-4-18-17(3-1)26-19(27-18)15-24-21-20-22(29-23(28-21)31-9-13-34-14-10-31)32(16-25-20)6-5-30-7-11-33-12-8-30/h1-4,16H,5-15H2,(H,26,27)(H,24,28,29)
InChIKeyACMVPYVVUNANJY-UHFFFAOYSA-N
XLogP1.48
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine (CID 50930759) is N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine is c1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4CCN3CCOCC3)nc2c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine?
The InChIKey is ACMVPYVVUNANJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O2/c1-2-4-18-17(3-1)26-19(27-18)15-24-21-20-22(29-23(28-21)31-9-13-34-14-10-31)32(16-25-20)6-5-30-7-11-33-12-8-30/h1-4,16H,5-15H2,(H,26,27)(H,24,28,29).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine has a molecular weight of 463.55 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine is sourced from PubChem (CID 50930759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).