4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C20H25N7O2 — CID 144594945

IUPAC4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]cc(C(=O)NC(C)C)c23)c(OC(C)C)cc1N
InChIInChI=1S/C20H25N7O2/c1-10(2)26-20(28)13-8-23-18-17(13)19(25-9-24-18)27-15-5-12(7-21)14(22)6-16(15)29-11(3)4/h5-11,21H,22H2,1-4H3,(H,26,28)(H2,23,24,25,27)/b21-7+
InChIKeyRQGXZEDMDDUITO-QPSGOUHRSA-N
MW395.47 g/mol
LogP3.21
Rot. Bonds7

About 4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 144594945) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID144594945
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]cc(C(=O)NC(C)C)c23)c(OC(C)C)cc1N
InChIInChI=1S/C20H25N7O2/c1-10(2)26-20(28)13-8-23-18-17(13)19(25-9-24-18)27-15-5-12(7-21)14(22)6-16(15)29-11(3)4/h5-11,21H,22H2,1-4H3,(H,26,28)(H2,23,24,25,27)/b21-7+
InChIKeyRQGXZEDMDDUITO-QPSGOUHRSA-N
XLogP3.21
TPSA141.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 123501168
7-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 144695769
2-[[4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]-N-ethyl-N-methylacetamide
CID 123692605
[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 144594921
4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine
CID 144594944
N,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 159712604
[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 144594941
methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate
CID 144847682
N-(2-hydroxyethyl)-N-methylformamide;2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847660
2-methanimidoyl-5-propoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847528
2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-methylsulfinylformamide
CID 144847597
2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N,N-dimethylformamide
CID 144847779

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 144594945) is 4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is [H]/N=C/c1cc(Nc2ncnc3[nH]cc(C(=O)NC(C)C)c23)c(OC(C)C)cc1N.
What is the InChIKey of 4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is RQGXZEDMDDUITO-QPSGOUHRSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-10(2)26-20(28)13-8-23-18-17(13)19(25-9-24-18)27-15-5-12(7-21)14(22)6-16(15)29-11(3)4/h5-11,21H,22H2,1-4H3,(H,26,28)(H2,23,24,25,27)/b21-7+.
What are the key properties of 4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 395.47 g/mol, XLogP of 3.21, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 144594945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).