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

C18H18N6 — CID 140613497

IUPAC(3R)-N-(3-isocyanophenyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
SMILES[C-]#[N+]c1cccc(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C18H18N6/c1-19-13-4-3-5-14(10-13)23(2)15-7-9-24(11-15)18-16-6-8-20-17(16)21-12-22-18/h3-6,8,10,12,15H,7,9,11H2,2H3,(H,20,21,22)/t15-/m1/s1
InChIKeyPWDQOVKGPNIXJB-OAHLLOKOSA-N
MW318.38 g/mol
LogP3.22
Rot. Bonds3

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

(3R)-N-(3-isocyanophenyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine (PubChem CID 140613497) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is (3R)-N-(3-isocyanophenyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-N-(3-isocyanophenyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
PubChem CID140613497
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name(3R)-N-(3-isocyanophenyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
SMILES[C-]#[N+]c1cccc(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C18H18N6/c1-19-13-4-3-5-14(10-13)23(2)15-7-9-24(11-15)18-16-6-8-20-17(16)21-12-22-18/h3-6,8,10,12,15H,7,9,11H2,2H3,(H,20,21,22)/t15-/m1/s1
InChIKeyPWDQOVKGPNIXJB-OAHLLOKOSA-N
XLogP3.22
TPSA52.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-isocyano-N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
CID 140717536
5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine
CID 140934992
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
N-methyl-N-prop-2-ynyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 123829826
3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea
CID 140935003
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,4-dimethyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrimidin-2-amine
CID 171995868
N-methyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]cyclopropanesulfonamide
CID 154582611
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propane-2-sulfonamide
CID 56848778
1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
CID 56837042
4-[3-(2-fluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 70719126

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-isocyanophenyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
The IUPAC name of (3R)-N-(3-isocyanophenyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine (CID 140613497) is (3R)-N-(3-isocyanophenyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3R)-N-(3-isocyanophenyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
The canonical SMILES for (3R)-N-(3-isocyanophenyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine is [C-]#[N+]c1cccc(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)c1.
What is the InChIKey of (3R)-N-(3-isocyanophenyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
The InChIKey is PWDQOVKGPNIXJB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18N6/c1-19-13-4-3-5-14(10-13)23(2)15-7-9-24(11-15)18-16-6-8-20-17(16)21-12-22-18/h3-6,8,10,12,15H,7,9,11H2,2H3,(H,20,21,22)/t15-/m1/s1.
What are the key properties of (3R)-N-(3-isocyanophenyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
(3R)-N-(3-isocyanophenyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine has a molecular weight of 318.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-isocyanophenyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 140613497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).