amino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol

C16H20N6O — CID 163492644

IUPACamino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol
SMILESCC(C)Nc1nc(Nc2ccc(C(N)O)cc2)nc2[nH]ccc12
InChIInChI=1S/C16H20N6O/c1-9(2)19-15-12-7-8-18-14(12)21-16(22-15)20-11-5-3-10(4-6-11)13(17)23/h3-9,13,23H,17H2,1-2H3,(H3,18,19,20,21,22)
InChIKeyCNYNVBKAHJKIIB-UHFFFAOYSA-N
MW312.38 g/mol
LogP2.47
Rot. Bonds5

About amino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol

amino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol (PubChem CID 163492644) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is amino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol.

Molecular Properties

Compound Nameamino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol
PubChem CID163492644
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Nameamino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol
SMILESCC(C)Nc1nc(Nc2ccc(C(N)O)cc2)nc2[nH]ccc12
InChIInChI=1S/C16H20N6O/c1-9(2)19-15-12-7-8-18-14(12)21-16(22-15)20-11-5-3-10(4-6-11)13(17)23/h3-9,13,23H,17H2,1-2H3,(H3,18,19,20,21,22)
InChIKeyCNYNVBKAHJKIIB-UHFFFAOYSA-N
XLogP2.47
TPSA111.88 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze amino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 69322237
4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 59648346
4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 142695247
4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane
CID 143436974
4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 126710802
2-N-phenyl-4-N-propan-2-ylquinazoline-2,4-diamine
CID 91966042
2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 129244964
ethane;fluoromethane;2-N-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 143437066
4-N-fluoro-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 145336760
4-N-(2,2-difluoropropyl)-2-N-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 141169189
2-N-(4-bromophenyl)-4-N-propan-2-ylquinazoline-2,4-diamine
CID 91966058
methyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
CID 139271671

Frequently Asked Questions

What is the IUPAC name of amino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol?
The IUPAC name of amino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol (CID 163492644) is amino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol.
What is the SMILES notation for amino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol?
The canonical SMILES for amino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol is CC(C)Nc1nc(Nc2ccc(C(N)O)cc2)nc2[nH]ccc12.
What is the InChIKey of amino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol?
The InChIKey is CNYNVBKAHJKIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-9(2)19-15-12-7-8-18-14(12)21-16(22-15)20-11-5-3-10(4-6-11)13(17)23/h3-9,13,23H,17H2,1-2H3,(H3,18,19,20,21,22).
What are the key properties of amino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol?
amino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol has a molecular weight of 312.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol is sourced from PubChem (CID 163492644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).