4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone

C35H30F2N12O3 — CID 159126506

IUPAC4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2c[nH]c3ncnc(Nc4cc5c(cc4F)CN=C5)c23)CC1.O=C(O)c1c[nH]c2ncnc(Nc3cc4c(cc3F)CN=C4)c12
InChIInChI=1S/C20H20FN7O.C15H10FN5O2/c1-27-2-4-28(5-3-27)20(29)14-10-23-18-17(14)19(25-11-24-18)26-16-7-13-9-22-8-12(13)6-15(16)21;16-10-1-7-3-17-4-8(7)2-11(10)21-14-12-9(15(22)23)5-18-13(12)19-6-20-14/h6-7,9-11H,2-5,8H2,1H3,(H2,23,24,25,26);1-2,4-6H,3H2,(H,22,23)(H2,18,19,20,21)
InChIKeyKGIPGJAAYADIJQ-UHFFFAOYSA-N
MW704.70 g/mol
LogP4.63
Rot. Bonds6

About 4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone

4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 159126506) has the molecular formula C35H30F2N12O3 and a molecular weight of 704.70 g/mol. Its IUPAC name is 4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID159126506
Molecular FormulaC35H30F2N12O3
Molecular Weight704.70 g/mol
Exact Mass704.25
IUPAC Name4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2c[nH]c3ncnc(Nc4cc5c(cc4F)CN=C5)c23)CC1.O=C(O)c1c[nH]c2ncnc(Nc3cc4c(cc3F)CN=C4)c12
InChIInChI=1S/C20H20FN7O.C15H10FN5O2/c1-27-2-4-28(5-3-27)20(29)14-10-23-18-17(14)19(25-11-24-18)26-16-7-13-9-22-8-12(13)6-15(16)21;16-10-1-7-3-17-4-8(7)2-11(10)21-14-12-9(15(22)23)5-18-13(12)19-6-20-14/h6-7,9-11H,2-5,8H2,1H3,(H2,23,24,25,26);1-2,4-6H,3H2,(H,22,23)(H2,18,19,20,21)
InChIKeyKGIPGJAAYADIJQ-UHFFFAOYSA-N
XLogP4.63
TPSA192.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.70
LogP ≤ 54.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrole-3-carboxylic acid
CID 89453304
N-[2-[3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
CID 91064890
5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea;4-(trifluoromethyl)cyclohexan-1-amine
CID 161407925
2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrrolo[1,2-a]pyrimidine-8-carboxylic acid
CID 169597965
3-[5-(2-Fluorophenyl)-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid
CID 176055145
3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid
CID 177301367
4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 157559289
[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 159126507
N-[5-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl-methylamino]pentyl]-6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-3-carboxamide
CID 167692535
2-[4-(4-acetylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71236295
4-[2-(4-oxo-3-phenylpyrrolo[1,2-a][1,3,5]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 90025273
2-(6-fluoro-1-methylindazol-3-yl)-N-(1-methylcyclopentyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 157052145

Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of 4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 159126506) is 4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for 4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for 4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2c[nH]c3ncnc(Nc4cc5c(cc4F)CN=C5)c23)CC1.O=C(O)c1c[nH]c2ncnc(Nc3cc4c(cc3F)CN=C4)c12.
What is the InChIKey of 4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is KGIPGJAAYADIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O.C15H10FN5O2/c1-27-2-4-28(5-3-27)20(29)14-10-23-18-17(14)19(25-11-24-18)26-16-7-13-9-22-8-12(13)6-15(16)21;16-10-1-7-3-17-4-8(7)2-11(10)21-14-12-9(15(22)23)5-18-13(12)19-6-20-14/h6-7,9-11H,2-5,8H2,1H3,(H2,23,24,25,26);1-2,4-6H,3H2,(H,22,23)(H2,18,19,20,21).
What are the key properties of 4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 704.70 g/mol, XLogP of 4.63, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 159126506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).