1-[[4-(4-chloro-2-methylanilino)pteridin-2-yl]amino]propan-2-ol

C16H17ClN6O — CID 16911072

IUPAC1-[[4-(4-chloro-2-methylanilino)pteridin-2-yl]amino]propan-2-ol
SMILESCc1cc(Cl)ccc1Nc1nc(NCC(C)O)nc2nccnc12
InChIInChI=1S/C16H17ClN6O/c1-9-7-11(17)3-4-12(9)21-15-13-14(19-6-5-18-13)22-16(23-15)20-8-10(2)24/h3-7,10,24H,8H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyNXEAXMJFVINSCE-UHFFFAOYSA-N
MW344.81 g/mol
LogP2.92
Rot. Bonds5

About 1-[[4-(4-chloro-2-methylanilino)pteridin-2-yl]amino]propan-2-ol

1-[[4-(4-chloro-2-methylanilino)pteridin-2-yl]amino]propan-2-ol (PubChem CID 16911072) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 1-[[4-(4-chloro-2-methylanilino)pteridin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[4-(4-chloro-2-methylanilino)pteridin-2-yl]amino]propan-2-ol
PubChem CID16911072
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name1-[[4-(4-chloro-2-methylanilino)pteridin-2-yl]amino]propan-2-ol
SMILESCc1cc(Cl)ccc1Nc1nc(NCC(C)O)nc2nccnc12
InChIInChI=1S/C16H17ClN6O/c1-9-7-11(17)3-4-12(9)21-15-13-14(19-6-5-18-13)22-16(23-15)20-8-10(2)24/h3-7,10,24H,8H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyNXEAXMJFVINSCE-UHFFFAOYSA-N
XLogP2.92
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(4-chloro-2-methylphenyl)-2-N-(2-methylpropyl)pteridine-2,4-diamine
CID 16911069
2-N,4-N-bis(4-chloro-2-methylphenyl)pteridine-2,4-diamine
CID 16911093
4-N-(4-chloro-2-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine
CID 16911051
1-[[4-(3,4-dimethylanilino)pteridin-2-yl]amino]propan-2-ol
CID 16910874
4-N-(4-chloro-2-methylphenyl)-2-N-(3-chlorophenyl)pteridine-2,4-diamine
CID 16911080
4-N-(4-chloro-2-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine
CID 16911060
4-N-(3-chloro-4-methylphenyl)-2-N-(4-chloro-2-methylphenyl)pteridine-2,4-diamine
CID 16911159
4-N-(4-chloro-2-methylphenyl)-2-N-(3-methoxyphenyl)pteridine-2,4-diamine
CID 16911086
4-N-(2,4-dimethylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine
CID 16910921
N-(4-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpteridin-4-amine
CID 16911025
4-N-(2,5-dimethylphenyl)-2-N-(3-methylbutyl)pteridine-2,4-diamine
CID 16911002
4-N-(2,5-dimethylphenyl)-2-N-ethylpteridine-2,4-diamine
CID 16910978

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chloro-2-methylanilino)pteridin-2-yl]amino]propan-2-ol?
The IUPAC name of 1-[[4-(4-chloro-2-methylanilino)pteridin-2-yl]amino]propan-2-ol (CID 16911072) is 1-[[4-(4-chloro-2-methylanilino)pteridin-2-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[[4-(4-chloro-2-methylanilino)pteridin-2-yl]amino]propan-2-ol?
The canonical SMILES for 1-[[4-(4-chloro-2-methylanilino)pteridin-2-yl]amino]propan-2-ol is Cc1cc(Cl)ccc1Nc1nc(NCC(C)O)nc2nccnc12.
What is the InChIKey of 1-[[4-(4-chloro-2-methylanilino)pteridin-2-yl]amino]propan-2-ol?
The InChIKey is NXEAXMJFVINSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c1-9-7-11(17)3-4-12(9)21-15-13-14(19-6-5-18-13)22-16(23-15)20-8-10(2)24/h3-7,10,24H,8H2,1-2H3,(H2,19,20,21,22,23).
What are the key properties of 1-[[4-(4-chloro-2-methylanilino)pteridin-2-yl]amino]propan-2-ol?
1-[[4-(4-chloro-2-methylanilino)pteridin-2-yl]amino]propan-2-ol has a molecular weight of 344.81 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chloro-2-methylanilino)pteridin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 16911072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).