N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-(1,3-thiazol-5-yl)purin-6-amine

C20H17F2N9OS — CID 146254054

IUPACN-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-(1,3-thiazol-5-yl)purin-6-amine
SMILESFc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cncs3)nc2c1F
InChIInChI=1S/C20H17F2N9OS/c21-11-1-2-12-16(15(11)22)27-13(26-12)7-24-18-17-19(31(9-25-17)14-8-23-10-33-14)29-20(28-18)30-3-5-32-6-4-30/h1-2,8-10H,3-7H2,(H,26,27)(H,24,28,29)
InChIKeyDXTAOMRWXAOUKD-UHFFFAOYSA-N
MW469.48 g/mol
LogP2.88
Rot. Bonds5

About N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-(1,3-thiazol-5-yl)purin-6-amine

N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-(1,3-thiazol-5-yl)purin-6-amine (PubChem CID 146254054) has the molecular formula C20H17F2N9OS and a molecular weight of 469.48 g/mol. Its IUPAC name is N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-(1,3-thiazol-5-yl)purin-6-amine.

Molecular Properties

Compound NameN-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-(1,3-thiazol-5-yl)purin-6-amine
PubChem CID146254054
Molecular FormulaC20H17F2N9OS
Molecular Weight469.48 g/mol
Exact Mass469.12
IUPAC NameN-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-(1,3-thiazol-5-yl)purin-6-amine
SMILESFc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cncs3)nc2c1F
InChIInChI=1S/C20H17F2N9OS/c21-11-1-2-12-16(15(11)22)27-13(26-12)7-24-18-17-19(31(9-25-17)14-8-23-10-33-14)29-20(28-18)30-3-5-32-6-4-30/h1-2,8-10H,3-7H2,(H,26,27)(H,24,28,29)
InChIKeyDXTAOMRWXAOUKD-UHFFFAOYSA-N
XLogP2.88
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-(1,3-thiazol-5-yl)purin-6-amine?
The IUPAC name of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-(1,3-thiazol-5-yl)purin-6-amine (CID 146254054) is N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-(1,3-thiazol-5-yl)purin-6-amine.
What is the SMILES notation for N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-(1,3-thiazol-5-yl)purin-6-amine?
The canonical SMILES for N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-(1,3-thiazol-5-yl)purin-6-amine is Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cncs3)nc2c1F.
What is the InChIKey of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-(1,3-thiazol-5-yl)purin-6-amine?
The InChIKey is DXTAOMRWXAOUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N9OS/c21-11-1-2-12-16(15(11)22)27-13(26-12)7-24-18-17-19(31(9-25-17)14-8-23-10-33-14)29-20(28-18)30-3-5-32-6-4-30/h1-2,8-10H,3-7H2,(H,26,27)(H,24,28,29).
What are the key properties of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-(1,3-thiazol-5-yl)purin-6-amine?
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-(1,3-thiazol-5-yl)purin-6-amine has a molecular weight of 469.48 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-(1,3-thiazol-5-yl)purin-6-amine is sourced from PubChem (CID 146254054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).