N-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

C17H16N6O2 — CID 159916919

IUPACN-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(NCCO)c1cc2c(Nc3ccc4c(c3)C=NC4)ncnc2[nH]1
InChIInChI=1S/C17H16N6O2/c24-4-3-19-17(25)14-6-13-15(20-9-21-16(13)23-14)22-12-2-1-10-7-18-8-11(10)5-12/h1-2,5-6,8-9,24H,3-4,7H2,(H,19,25)(H2,20,21,22,23)
InChIKeyNNOXXGFJXNGJBD-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.36
Rot. Bonds5

About N-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

N-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 159916919) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID159916919
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC NameN-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(NCCO)c1cc2c(Nc3ccc4c(c3)C=NC4)ncnc2[nH]1
InChIInChI=1S/C17H16N6O2/c24-4-3-19-17(25)14-6-13-15(20-9-21-16(13)23-14)22-12-2-1-10-7-18-8-11(10)5-12/h1-2,5-6,8-9,24H,3-4,7H2,(H,19,25)(H2,20,21,22,23)
InChIKeyNNOXXGFJXNGJBD-UHFFFAOYSA-N
XLogP1.36
TPSA115.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
ethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid
CID 158521338
4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 177257041
ethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 157118670
N-benzyl-2-[2-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide;methane
CID 161345385
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
4-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenol
CID 164969444
[(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
[(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
4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;pyrimidine
CID 174340828

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 159916919) is N-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is O=C(NCCO)c1cc2c(Nc3ccc4c(c3)C=NC4)ncnc2[nH]1.
What is the InChIKey of N-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is NNOXXGFJXNGJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c24-4-3-19-17(25)14-6-13-15(20-9-21-16(13)23-14)22-12-2-1-10-7-18-8-11(10)5-12/h1-2,5-6,8-9,24H,3-4,7H2,(H,19,25)(H2,20,21,22,23).
What are the key properties of N-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
N-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 336.36 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 159916919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).