5-[(4-tert-butylpiperazin-1-yl)methyl]-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine

C31H41N9O2 — CID 66599963

IUPAC5-[(4-tert-butylpiperazin-1-yl)methyl]-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine
SMILESCOc1ccc(Nc2ncc(CN3CCN(C(C)(C)C)CC3)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1
InChIInChI=1S/C31H41N9O2/c1-21-35-27(28-30(36-21)40(20-34-28)26-8-6-7-15-42-26)24-16-22(19-38-11-13-39(14-12-38)31(2,3)4)17-33-29(24)37-23-9-10-25(41-5)32-18-23/h9-10,16-18,20,26H,6-8,11-15,19H2,1-5H3,(H,33,37)
InChIKeyLWQYMLCLOXFRBN-UHFFFAOYSA-N
MW571.73 g/mol
LogP4.96
Rot. Bonds7

About 5-[(4-tert-butylpiperazin-1-yl)methyl]-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine

5-[(4-tert-butylpiperazin-1-yl)methyl]-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine (PubChem CID 66599963) has the molecular formula C31H41N9O2 and a molecular weight of 571.73 g/mol. Its IUPAC name is 5-[(4-tert-butylpiperazin-1-yl)methyl]-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[(4-tert-butylpiperazin-1-yl)methyl]-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine
PubChem CID66599963
Molecular FormulaC31H41N9O2
Molecular Weight571.73 g/mol
Exact Mass571.34
IUPAC Name5-[(4-tert-butylpiperazin-1-yl)methyl]-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine
SMILESCOc1ccc(Nc2ncc(CN3CCN(C(C)(C)C)CC3)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1
InChIInChI=1S/C31H41N9O2/c1-21-35-27(28-30(36-21)40(20-34-28)26-8-6-7-15-42-26)24-16-22(19-38-11-13-39(14-12-38)31(2,3)4)17-33-29(24)37-23-9-10-25(41-5)32-18-23/h9-10,16-18,20,26H,6-8,11-15,19H2,1-5H3,(H,33,37)
InChIKeyLWQYMLCLOXFRBN-UHFFFAOYSA-N
XLogP4.96
TPSA106.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[(4-tert-butylpiperazin-1-yl)methyl]-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylpiperazin-1-yl)methyl]-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine?
The IUPAC name of 5-[(4-tert-butylpiperazin-1-yl)methyl]-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine (CID 66599963) is 5-[(4-tert-butylpiperazin-1-yl)methyl]-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine.
What is the SMILES notation for 5-[(4-tert-butylpiperazin-1-yl)methyl]-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine?
The canonical SMILES for 5-[(4-tert-butylpiperazin-1-yl)methyl]-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine is COc1ccc(Nc2ncc(CN3CCN(C(C)(C)C)CC3)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1.
What is the InChIKey of 5-[(4-tert-butylpiperazin-1-yl)methyl]-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine?
The InChIKey is LWQYMLCLOXFRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N9O2/c1-21-35-27(28-30(36-21)40(20-34-28)26-8-6-7-15-42-26)24-16-22(19-38-11-13-39(14-12-38)31(2,3)4)17-33-29(24)37-23-9-10-25(41-5)32-18-23/h9-10,16-18,20,26H,6-8,11-15,19H2,1-5H3,(H,33,37).
What are the key properties of 5-[(4-tert-butylpiperazin-1-yl)methyl]-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine?
5-[(4-tert-butylpiperazin-1-yl)methyl]-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine has a molecular weight of 571.73 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylpiperazin-1-yl)methyl]-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridin-2-amine is sourced from PubChem (CID 66599963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).