4-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C18H23N7 — CID 143436986

IUPAC4-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILES[H]/N=C/c1ccc(Nc2nc(N[C@@H](C)CC)c3cc[nH]c3n2)cc1NC
InChIInChI=1S/C18H23N7/c1-4-11(2)22-17-14-7-8-21-16(14)24-18(25-17)23-13-6-5-12(10-19)15(9-13)20-3/h5-11,19-20H,4H2,1-3H3,(H3,21,22,23,24,25)/b19-10+/t11-/m0/s1
InChIKeyHRPACOAXEHKEFW-VSMYLPJWSA-N
MW337.43 g/mol
LogP3.95
Rot. Bonds7

About 4-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 143436986) has the molecular formula C18H23N7 and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID143436986
Molecular FormulaC18H23N7
Molecular Weight337.43 g/mol
Exact Mass337.20
IUPAC Name4-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILES[H]/N=C/c1ccc(Nc2nc(N[C@@H](C)CC)c3cc[nH]c3n2)cc1NC
InChIInChI=1S/C18H23N7/c1-4-11(2)22-17-14-7-8-21-16(14)24-18(25-17)23-13-6-5-12(10-19)15(9-13)20-3/h5-11,19-20H,4H2,1-3H3,(H3,21,22,23,24,25)/b19-10+/t11-/m0/s1
InChIKeyHRPACOAXEHKEFW-VSMYLPJWSA-N
XLogP3.95
TPSA101.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 89206523
4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 59648346
4-methanimidoyl-1-N-(4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)benzene-1,3-diamine;molecular hydrogen
CID 143883179
amino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol
CID 163492644
4-N-[(2R)-butan-2-yl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648842
4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 142695247
5-ethyl-2-methanimidoyl-N-methylaniline
CID 143482570
4-[[4-methanimidoyl-3-(methylamino)phenyl]methyl]pyridine-2,6-diamine
CID 145270369
4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 89206649
2-N-(1-propan-2-yl-2,3-dihydroindazol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 71201223
4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 16657449
ethylcyclopropane;4-N-methyl-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 145336730

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 143436986) is 4-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is [H]/N=C/c1ccc(Nc2nc(N[C@@H](C)CC)c3cc[nH]c3n2)cc1NC.
What is the InChIKey of 4-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is HRPACOAXEHKEFW-VSMYLPJWSA-N. The full InChI is InChI=1S/C18H23N7/c1-4-11(2)22-17-14-7-8-21-16(14)24-18(25-17)23-13-6-5-12(10-19)15(9-13)20-3/h5-11,19-20H,4H2,1-3H3,(H3,21,22,23,24,25)/b19-10+/t11-/m0/s1.
What are the key properties of 4-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 337.43 g/mol, XLogP of 3.95, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 143436986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).