N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-methyl-2H-pyrrol-5-amine

C18H25N7 — CID 143617074

IUPACN-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-methyl-2H-pyrrol-5-amine
SMILESCCc1c[nH]c2ncnc(N3CC[C@](N)(CNC4=NCC(C)=C4)C3)c12
InChIInChI=1S/C18H25N7/c1-3-13-8-21-16-15(13)17(24-11-23-16)25-5-4-18(19,10-25)9-22-14-6-12(2)7-20-14/h6,8,11H,3-5,7,9-10,19H2,1-2H3,(H,20,22)(H,21,23,24)/t18-/m0/s1
InChIKeyVUJHIBKEIGMNHU-SFHVURJKSA-N
MW339.45 g/mol
LogP1.38
Rot. Bonds4

About N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-methyl-2H-pyrrol-5-amine

N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-methyl-2H-pyrrol-5-amine (PubChem CID 143617074) has the molecular formula C18H25N7 and a molecular weight of 339.45 g/mol. Its IUPAC name is N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-methyl-2H-pyrrol-5-amine.

Molecular Properties

Compound NameN-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-methyl-2H-pyrrol-5-amine
PubChem CID143617074
Molecular FormulaC18H25N7
Molecular Weight339.45 g/mol
Exact Mass339.22
IUPAC NameN-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-methyl-2H-pyrrol-5-amine
SMILESCCc1c[nH]c2ncnc(N3CC[C@](N)(CNC4=NCC(C)=C4)C3)c12
InChIInChI=1S/C18H25N7/c1-3-13-8-21-16-15(13)17(24-11-23-16)25-5-4-18(19,10-25)9-22-14-6-12(2)7-20-14/h6,8,11H,3-5,7,9-10,19H2,1-2H3,(H,20,22)(H,21,23,24)/t18-/m0/s1
InChIKeyVUJHIBKEIGMNHU-SFHVURJKSA-N
XLogP1.38
TPSA95.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-methyl-2H-pyrrol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-methyl-2H-pyrrol-5-amine?
The IUPAC name of N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-methyl-2H-pyrrol-5-amine (CID 143617074) is N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-methyl-2H-pyrrol-5-amine.
What is the SMILES notation for N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-methyl-2H-pyrrol-5-amine?
The canonical SMILES for N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-methyl-2H-pyrrol-5-amine is CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC4=NCC(C)=C4)C3)c12.
What is the InChIKey of N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-methyl-2H-pyrrol-5-amine?
The InChIKey is VUJHIBKEIGMNHU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25N7/c1-3-13-8-21-16-15(13)17(24-11-23-16)25-5-4-18(19,10-25)9-22-14-6-12(2)7-20-14/h6,8,11H,3-5,7,9-10,19H2,1-2H3,(H,20,22)(H,21,23,24)/t18-/m0/s1.
What are the key properties of N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-methyl-2H-pyrrol-5-amine?
N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-methyl-2H-pyrrol-5-amine has a molecular weight of 339.45 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-methyl-2H-pyrrol-5-amine is sourced from PubChem (CID 143617074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).