4-N-ethyl-2-N-[2-methanimidoyl-3-(methylamino)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C17H21N7 — CID 176553301

IUPAC4-N-ethyl-2-N-[2-methanimidoyl-3-(methylamino)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILES[H]/N=C/c1c(NC)cccc1Nc1nc(NCC)c2c(C)c[nH]c2n1
InChIInChI=1S/C17H21N7/c1-4-20-15-14-10(2)9-21-16(14)24-17(23-15)22-13-7-5-6-12(19-3)11(13)8-18/h5-9,18-19H,4H2,1-3H3,(H3,20,21,22,23,24)/b18-8+
InChIKeyVDGCFEOEHYHVBF-QGMBQPNBSA-N
MW323.40 g/mol
LogP3.48
Rot. Bonds6

About 4-N-ethyl-2-N-[2-methanimidoyl-3-(methylamino)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-ethyl-2-N-[2-methanimidoyl-3-(methylamino)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 176553301) has the molecular formula C17H21N7 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[2-methanimidoyl-3-(methylamino)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-[2-methanimidoyl-3-(methylamino)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID176553301
Molecular FormulaC17H21N7
Molecular Weight323.40 g/mol
Exact Mass323.19
IUPAC Name4-N-ethyl-2-N-[2-methanimidoyl-3-(methylamino)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILES[H]/N=C/c1c(NC)cccc1Nc1nc(NCC)c2c(C)c[nH]c2n1
InChIInChI=1S/C17H21N7/c1-4-20-15-14-10(2)9-21-16(14)24-17(23-15)22-13-7-5-6-12(19-3)11(13)8-18/h5-9,18-19H,4H2,1-3H3,(H3,20,21,22,23,24)/b18-8+
InChIKeyVDGCFEOEHYHVBF-QGMBQPNBSA-N
XLogP3.48
TPSA101.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[2-methanimidoyl-3-(methylamino)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-[2-methanimidoyl-3-(methylamino)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 176553301) is 4-N-ethyl-2-N-[2-methanimidoyl-3-(methylamino)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-[2-methanimidoyl-3-(methylamino)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-[2-methanimidoyl-3-(methylamino)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is [H]/N=C/c1c(NC)cccc1Nc1nc(NCC)c2c(C)c[nH]c2n1.
What is the InChIKey of 4-N-ethyl-2-N-[2-methanimidoyl-3-(methylamino)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is VDGCFEOEHYHVBF-QGMBQPNBSA-N. The full InChI is InChI=1S/C17H21N7/c1-4-20-15-14-10(2)9-21-16(14)24-17(23-15)22-13-7-5-6-12(19-3)11(13)8-18/h5-9,18-19H,4H2,1-3H3,(H3,20,21,22,23,24)/b18-8+.
What are the key properties of 4-N-ethyl-2-N-[2-methanimidoyl-3-(methylamino)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-ethyl-2-N-[2-methanimidoyl-3-(methylamino)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 323.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-[2-methanimidoyl-3-(methylamino)phenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 176553301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).