N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine

C15H17N7 — CID 127053790

IUPACN-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine
SMILESCN(c1ccncn1)[C@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C15H17N7/c1-21(13-3-5-16-9-18-13)11-4-7-22(8-11)15-12-2-6-17-14(12)19-10-20-15/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,17,19,20)/t11-/m0/s1
InChIKeyKZBFERTYFCJTEX-NSHDSACASA-N
MW295.35 g/mol
LogP1.46
Rot. Bonds3

About N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine

N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine (PubChem CID 127053790) has the molecular formula C15H17N7 and a molecular weight of 295.35 g/mol. Its IUPAC name is N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine
PubChem CID127053790
Molecular FormulaC15H17N7
Molecular Weight295.35 g/mol
Exact Mass295.15
IUPAC NameN-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine
SMILESCN(c1ccncn1)[C@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C15H17N7/c1-21(13-3-5-16-9-18-13)11-4-7-22(8-11)15-12-2-6-17-14(12)19-10-20-15/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,17,19,20)/t11-/m0/s1
InChIKeyKZBFERTYFCJTEX-NSHDSACASA-N
XLogP1.46
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine (CID 127053790) is N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine is CN(c1ccncn1)[C@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine?
The InChIKey is KZBFERTYFCJTEX-NSHDSACASA-N. The full InChI is InChI=1S/C15H17N7/c1-21(13-3-5-16-9-18-13)11-4-7-22(8-11)15-12-2-6-17-14(12)19-10-20-15/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,17,19,20)/t11-/m0/s1.
What are the key properties of N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine?
N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine has a molecular weight of 295.35 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 127053790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).