N-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-5-(oxolan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C22H29N7O — CID 168933861

IUPACN-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-5-(oxolan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H]1CN(c2cccc(CNc3ncnc4[nH]cc(C5CCOC5)c34)n2)C[C@H](C)N1
InChIInChI=1S/C22H29N7O/c1-14-10-29(11-15(2)27-14)19-5-3-4-17(28-19)8-23-21-20-18(16-6-7-30-12-16)9-24-22(20)26-13-25-21/h3-5,9,13-16,27H,6-8,10-12H2,1-2H3,(H2,23,24,25,26)/t14-,15+,16?
InChIKeyRSTNAXMWYKTNDB-XYPWUTKMSA-N
MW407.52 g/mol
LogP2.66
Rot. Bonds5

About N-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-5-(oxolan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-5-(oxolan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 168933861) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-5-(oxolan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-5-(oxolan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID168933861
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC NameN-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-5-(oxolan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H]1CN(c2cccc(CNc3ncnc4[nH]cc(C5CCOC5)c34)n2)C[C@H](C)N1
InChIInChI=1S/C22H29N7O/c1-14-10-29(11-15(2)27-14)19-5-3-4-17(28-19)8-23-21-20-18(16-6-7-30-12-16)9-24-22(20)26-13-25-21/h3-5,9,13-16,27H,6-8,10-12H2,1-2H3,(H2,23,24,25,26)/t14-,15+,16?
InChIKeyRSTNAXMWYKTNDB-XYPWUTKMSA-N
XLogP2.66
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-5-(oxolan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-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 N-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-5-(oxolan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-5-(oxolan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 168933861) is N-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-5-(oxolan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-5-(oxolan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-5-(oxolan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C[C@@H]1CN(c2cccc(CNc3ncnc4[nH]cc(C5CCOC5)c34)n2)C[C@H](C)N1.
What is the InChIKey of N-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-5-(oxolan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is RSTNAXMWYKTNDB-XYPWUTKMSA-N. The full InChI is InChI=1S/C22H29N7O/c1-14-10-29(11-15(2)27-14)19-5-3-4-17(28-19)8-23-21-20-18(16-6-7-30-12-16)9-24-22(20)26-13-25-21/h3-5,9,13-16,27H,6-8,10-12H2,1-2H3,(H2,23,24,25,26)/t14-,15+,16?.
What are the key properties of N-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-5-(oxolan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-5-(oxolan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 407.52 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-5-(oxolan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 168933861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).