ethyl 4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C30H24N12O4 — CID 161101025

IUPACethyl 4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCOC(=O)c1cc2c(Nc3cc4c(cn3)CN=C4)ncnc2[nH]1.O=C(O)c1cc2c(Nc3cc4c(cn3)CN=C4)ncnc2[nH]1
InChIInChI=1S/C16H14N6O2.C14H10N6O2/c1-2-24-16(23)12-4-11-14(21-12)19-8-20-15(11)22-13-3-9-5-17-6-10(9)7-18-13;21-14(22)10-2-9-12(19-10)17-6-18-13(9)20-11-1-7-3-15-4-8(7)5-16-11/h3-5,7-8H,2,6H2,1H3,(H2,18,19,20,21,22);1-3,5-6H,4H2,(H,21,22)(H2,16,17,18,19,20)
InChIKeyUIKPJVDGKYSVJY-UHFFFAOYSA-N
MW616.60 g/mol
LogP3.93
Rot. Bonds7

About ethyl 4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

ethyl 4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 161101025) has the molecular formula C30H24N12O4 and a molecular weight of 616.60 g/mol. Its IUPAC name is ethyl 4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Nameethyl 4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID161101025
Molecular FormulaC30H24N12O4
Molecular Weight616.60 g/mol
Exact Mass616.20
IUPAC Nameethyl 4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCOC(=O)c1cc2c(Nc3cc4c(cn3)CN=C4)ncnc2[nH]1.O=C(O)c1cc2c(Nc3cc4c(cn3)CN=C4)ncnc2[nH]1
InChIInChI=1S/C16H14N6O2.C14H10N6O2/c1-2-24-16(23)12-4-11-14(21-12)19-8-20-15(11)22-13-3-9-5-17-6-10(9)7-18-13;21-14(22)10-2-9-12(19-10)17-6-18-13(9)20-11-1-7-3-15-4-8(7)5-16-11/h3-5,7-8H,2,6H2,1H3,(H2,18,19,20,21,22);1-3,5-6H,4H2,(H,21,22)(H2,16,17,18,19,20)
InChIKeyUIKPJVDGKYSVJY-UHFFFAOYSA-N
XLogP3.93
TPSA221.30 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.60
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze ethyl 4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

methyl 5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89899405
methyl 7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 72207522
tert-butyl 4-[[(2S)-1-hydroxypropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 172472214
(2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid
CID 146310023
2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid
CID 146310025
(2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid
CID 146325993
(2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid
CID 146325997
[2-[[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-ethylcarbamate
CID 146326236
2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]acetic acid
CID 146326307
2-[2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]ethylamino]acetic acid
CID 146326310
(2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid
CID 153398440
2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 161146945

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of ethyl 4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 161101025) is ethyl 4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for ethyl 4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for ethyl 4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CCOC(=O)c1cc2c(Nc3cc4c(cn3)CN=C4)ncnc2[nH]1.O=C(O)c1cc2c(Nc3cc4c(cn3)CN=C4)ncnc2[nH]1.
What is the InChIKey of ethyl 4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is UIKPJVDGKYSVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2.C14H10N6O2/c1-2-24-16(23)12-4-11-14(21-12)19-8-20-15(11)22-13-3-9-5-17-6-10(9)7-18-13;21-14(22)10-2-9-12(19-10)17-6-18-13(9)20-11-1-7-3-15-4-8(7)5-16-11/h3-5,7-8H,2,6H2,1H3,(H2,18,19,20,21,22);1-3,5-6H,4H2,(H,21,22)(H2,16,17,18,19,20).
What are the key properties of ethyl 4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
ethyl 4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 616.60 g/mol, XLogP of 3.93, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 161101025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).