4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C35H31N11O4 — CID 162082047

IUPAC4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(NC1CCOCC1)c1cc2c(Nc3ccc4c(c3)C=NC4)ncnc2[nH]1.O=C(O)c1cc2c(Nc3ccc4c(c3)C=NC4)ncnc2[nH]1
InChIInChI=1S/C20H20N6O2.C15H11N5O2/c27-20(25-14-3-5-28-6-4-14)17-8-16-18(22-11-23-19(16)26-17)24-15-2-1-12-9-21-10-13(12)7-15;21-15(22)12-4-11-13(17-7-18-14(11)20-12)19-10-2-1-8-5-16-6-9(8)3-10/h1-2,7-8,10-11,14H,3-6,9H2,(H,25,27)(H2,22,23,24,26);1-4,6-7H,5H2,(H,21,22)(H2,17,18,19,20)
InChIKeyZCLXDNJROVTDNX-UHFFFAOYSA-N
MW669.71 g/mol
LogP4.88
Rot. Bonds7

About 4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 162082047) has the molecular formula C35H31N11O4 and a molecular weight of 669.71 g/mol. Its IUPAC name is 4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID162082047
Molecular FormulaC35H31N11O4
Molecular Weight669.71 g/mol
Exact Mass669.26
IUPAC Name4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(NC1CCOCC1)c1cc2c(Nc3ccc4c(c3)C=NC4)ncnc2[nH]1.O=C(O)c1cc2c(Nc3ccc4c(c3)C=NC4)ncnc2[nH]1
InChIInChI=1S/C20H20N6O2.C15H11N5O2/c27-20(25-14-3-5-28-6-4-14)17-8-16-18(22-11-23-19(16)26-17)24-15-2-1-12-9-21-10-13(12)7-15;21-15(22)12-4-11-13(17-7-18-14(11)20-12)19-10-2-1-8-5-16-6-9(8)3-10/h1-2,7-8,10-11,14H,3-6,9H2,(H,25,27)(H2,22,23,24,26);1-4,6-7H,5H2,(H,21,22)(H2,17,18,19,20)
InChIKeyZCLXDNJROVTDNX-UHFFFAOYSA-N
XLogP4.88
TPSA207.55 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.71
LogP ≤ 54.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

N-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 159916919
N-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 162037753
N-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 159993014
6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-bromo-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 161191773
4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 177257041
[(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 160897790
ethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 157118670
[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 159903018
azetidin-1-yl-[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158431601
(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 159903017
1-[3-[4-(1H-isoindol-5-ylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]-3-morpholin-4-ylpropan-2-one
CID 160702980
7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one
CID 158077943

Frequently Asked Questions

What is the IUPAC name of 4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 162082047) is 4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is O=C(NC1CCOCC1)c1cc2c(Nc3ccc4c(c3)C=NC4)ncnc2[nH]1.O=C(O)c1cc2c(Nc3ccc4c(c3)C=NC4)ncnc2[nH]1.
What is the InChIKey of 4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is ZCLXDNJROVTDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2.C15H11N5O2/c27-20(25-14-3-5-28-6-4-14)17-8-16-18(22-11-23-19(16)26-17)24-15-2-1-12-9-21-10-13(12)7-15;21-15(22)12-4-11-13(17-7-18-14(11)20-12)19-10-2-1-8-5-16-6-9(8)3-10/h1-2,7-8,10-11,14H,3-6,9H2,(H,25,27)(H2,22,23,24,26);1-4,6-7H,5H2,(H,21,22)(H2,17,18,19,20).
What are the key properties of 4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 669.71 g/mol, XLogP of 4.88, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 162082047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).