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

C17H17N7 — CID 140717536

IUPAC5-isocyano-N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
SMILES[C-]#[N+]c1ccc(N(C)[C@H]2CCN(c3ncnc4[nH]ccc34)C2)nc1
InChIInChI=1S/C17H17N7/c1-18-12-3-4-15(20-9-12)23(2)13-6-8-24(10-13)17-14-5-7-19-16(14)21-11-22-17/h3-5,7,9,11,13H,6,8,10H2,2H3,(H,19,21,22)/t13-/m0/s1
InChIKeyCWFFWIYFRVVGJX-ZDUSSCGKSA-N
MW319.37 g/mol
LogP2.62
Rot. Bonds3

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

5-isocyano-N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine (PubChem CID 140717536) has the molecular formula C17H17N7 and a molecular weight of 319.37 g/mol. Its IUPAC name is 5-isocyano-N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-isocyano-N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
PubChem CID140717536
Molecular FormulaC17H17N7
Molecular Weight319.37 g/mol
Exact Mass319.15
IUPAC Name5-isocyano-N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
SMILES[C-]#[N+]c1ccc(N(C)[C@H]2CCN(c3ncnc4[nH]ccc34)C2)nc1
InChIInChI=1S/C17H17N7/c1-18-12-3-4-15(20-9-12)23(2)13-6-8-24(10-13)17-14-5-7-19-16(14)21-11-22-17/h3-5,7,9,11,13H,6,8,10H2,2H3,(H,19,21,22)/t13-/m0/s1
InChIKeyCWFFWIYFRVVGJX-ZDUSSCGKSA-N
XLogP2.62
TPSA65.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine
CID 140934992
(3R)-N-(3-isocyanophenyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 140613497
2-iodo-1-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]ethanone
CID 122591752
N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propane-2-sulfonamide
CID 56848778
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane
CID 158412586
N-methyl-N-prop-2-ynyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 123829826
N-methyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]cyclopropanesulfonamide
CID 154582611
N,4-dimethyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrimidin-2-amine
CID 171995868
3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea
CID 140935003
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
CID 56837042

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine?
The IUPAC name of 5-isocyano-N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine (CID 140717536) is 5-isocyano-N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine.
What is the SMILES notation for 5-isocyano-N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine?
The canonical SMILES for 5-isocyano-N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine is [C-]#[N+]c1ccc(N(C)[C@H]2CCN(c3ncnc4[nH]ccc34)C2)nc1.
What is the InChIKey of 5-isocyano-N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine?
The InChIKey is CWFFWIYFRVVGJX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17N7/c1-18-12-3-4-15(20-9-12)23(2)13-6-8-24(10-13)17-14-5-7-19-16(14)21-11-22-17/h3-5,7,9,11,13H,6,8,10H2,2H3,(H,19,21,22)/t13-/m0/s1.
What are the key properties of 5-isocyano-N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine?
5-isocyano-N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine has a molecular weight of 319.37 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 140717536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).