2-[(2-hydroxycyclohexyl)amino]-4-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol

C19H25N5O2 — CID 123248965

IUPAC2-[(2-hydroxycyclohexyl)amino]-4-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCc1cccc(Nc2nc(NC3CCCCC3O)nc3c2C(O)NC3)c1
InChIInChI=1S/C19H25N5O2/c1-11-5-4-6-12(9-11)21-17-16-14(10-20-18(16)26)23-19(24-17)22-13-7-2-3-8-15(13)25/h4-6,9,13,15,18,20,25-26H,2-3,7-8,10H2,1H3,(H2,21,22,23,24)
InChIKeyUBTWAAYFNYERMR-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.34
Rot. Bonds4

About 2-[(2-hydroxycyclohexyl)amino]-4-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol

2-[(2-hydroxycyclohexyl)amino]-4-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol (PubChem CID 123248965) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[(2-hydroxycyclohexyl)amino]-4-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol.

Molecular Properties

Compound Name2-[(2-hydroxycyclohexyl)amino]-4-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol
PubChem CID123248965
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name2-[(2-hydroxycyclohexyl)amino]-4-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCc1cccc(Nc2nc(NC3CCCCC3O)nc3c2C(O)NC3)c1
InChIInChI=1S/C19H25N5O2/c1-11-5-4-6-12(9-11)21-17-16-14(10-20-18(16)26)23-19(24-17)22-13-7-2-3-8-15(13)25/h4-6,9,13,15,18,20,25-26H,2-3,7-8,10H2,1H3,(H2,21,22,23,24)
InChIKeyUBTWAAYFNYERMR-UHFFFAOYSA-N
XLogP2.34
TPSA102.33 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-({4-[(2-Hydroxyethyl)amino]-2-quinazolinyl}amino)phenyl]ethanol
CID 50945521
US20230295171, Example 11
CID 53252108
2-[4-(2-Amino-6-methylpyrimidin-4-yl)-2-methylpiperazin-1-yl]-1-phenylethanol
CID 72044468
2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(piperidin-3-ylamino)ethyl]anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 123271924
6-[(2-amino-3-methoxypropyl)amino]-7-fluoro-4-(3-methylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol
CID 123834719
6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol
CID 134532797
4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol
CID 155686797
4-[4-[[3-Amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol
CID 155687869
4-[4-[2-amino-1-(ethylamino)-1-hydroxypropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 164989990
2-(2,6-difluorophenyl)-4-[4-[(2S)-3-hydroxy-1,2,4-trimethylpiperazin-2-yl]anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 166987658
2-(2,6-difluorophenyl)-4-[4-(3-methyloxetan-3-yl)anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 167133458
2-(2,6-difluorophenyl)-4-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 146806040

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxycyclohexyl)amino]-4-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol?
The IUPAC name of 2-[(2-hydroxycyclohexyl)amino]-4-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol (CID 123248965) is 2-[(2-hydroxycyclohexyl)amino]-4-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol.
What is the SMILES notation for 2-[(2-hydroxycyclohexyl)amino]-4-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol?
The canonical SMILES for 2-[(2-hydroxycyclohexyl)amino]-4-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol is Cc1cccc(Nc2nc(NC3CCCCC3O)nc3c2C(O)NC3)c1.
What is the InChIKey of 2-[(2-hydroxycyclohexyl)amino]-4-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol?
The InChIKey is UBTWAAYFNYERMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-11-5-4-6-12(9-11)21-17-16-14(10-20-18(16)26)23-19(24-17)22-13-7-2-3-8-15(13)25/h4-6,9,13,15,18,20,25-26H,2-3,7-8,10H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-[(2-hydroxycyclohexyl)amino]-4-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol?
2-[(2-hydroxycyclohexyl)amino]-4-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol has a molecular weight of 355.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxycyclohexyl)amino]-4-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol is sourced from PubChem (CID 123248965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).