6-[5-(2-aminopyrimidin-4-yl)-2-phenylmethoxyphenyl]-4-N-cyclohexylpyrimidine-2,4-diamine

C27H29N7O — CID 171853443

IUPAC6-[5-(2-aminopyrimidin-4-yl)-2-phenylmethoxyphenyl]-4-N-cyclohexylpyrimidine-2,4-diamine
SMILESNc1nccc(-c2ccc(OCc3ccccc3)c(-c3cc(NC4CCCCC4)nc(N)n3)c2)n1
InChIInChI=1S/C27H29N7O/c28-26-30-14-13-22(32-26)19-11-12-24(35-17-18-7-3-1-4-8-18)21(15-19)23-16-25(34-27(29)33-23)31-20-9-5-2-6-10-20/h1,3-4,7-8,11-16,20H,2,5-6,9-10,17H2,(H2,28,30,32)(H3,29,31,33,34)
InChIKeyHRXBMMIFNZYSMU-UHFFFAOYSA-N
MW467.58 g/mol
LogP5.09
Rot. Bonds7

About 6-[5-(2-aminopyrimidin-4-yl)-2-phenylmethoxyphenyl]-4-N-cyclohexylpyrimidine-2,4-diamine

6-[5-(2-aminopyrimidin-4-yl)-2-phenylmethoxyphenyl]-4-N-cyclohexylpyrimidine-2,4-diamine (PubChem CID 171853443) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 6-[5-(2-aminopyrimidin-4-yl)-2-phenylmethoxyphenyl]-4-N-cyclohexylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[5-(2-aminopyrimidin-4-yl)-2-phenylmethoxyphenyl]-4-N-cyclohexylpyrimidine-2,4-diamine
PubChem CID171853443
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name6-[5-(2-aminopyrimidin-4-yl)-2-phenylmethoxyphenyl]-4-N-cyclohexylpyrimidine-2,4-diamine
SMILESNc1nccc(-c2ccc(OCc3ccccc3)c(-c3cc(NC4CCCCC4)nc(N)n3)c2)n1
InChIInChI=1S/C27H29N7O/c28-26-30-14-13-22(32-26)19-11-12-24(35-17-18-7-3-1-4-8-18)21(15-19)23-16-25(34-27(29)33-23)31-20-9-5-2-6-10-20/h1,3-4,7-8,11-16,20H,2,5-6,9-10,17H2,(H2,28,30,32)(H3,29,31,33,34)
InChIKeyHRXBMMIFNZYSMU-UHFFFAOYSA-N
XLogP5.09
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.58
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-aminopyrimidin-4-yl)-2-phenylmethoxyphenyl]-4-N-cyclohexylpyrimidine-2,4-diamine?
The IUPAC name of 6-[5-(2-aminopyrimidin-4-yl)-2-phenylmethoxyphenyl]-4-N-cyclohexylpyrimidine-2,4-diamine (CID 171853443) is 6-[5-(2-aminopyrimidin-4-yl)-2-phenylmethoxyphenyl]-4-N-cyclohexylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-[5-(2-aminopyrimidin-4-yl)-2-phenylmethoxyphenyl]-4-N-cyclohexylpyrimidine-2,4-diamine?
The canonical SMILES for 6-[5-(2-aminopyrimidin-4-yl)-2-phenylmethoxyphenyl]-4-N-cyclohexylpyrimidine-2,4-diamine is Nc1nccc(-c2ccc(OCc3ccccc3)c(-c3cc(NC4CCCCC4)nc(N)n3)c2)n1.
What is the InChIKey of 6-[5-(2-aminopyrimidin-4-yl)-2-phenylmethoxyphenyl]-4-N-cyclohexylpyrimidine-2,4-diamine?
The InChIKey is HRXBMMIFNZYSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c28-26-30-14-13-22(32-26)19-11-12-24(35-17-18-7-3-1-4-8-18)21(15-19)23-16-25(34-27(29)33-23)31-20-9-5-2-6-10-20/h1,3-4,7-8,11-16,20H,2,5-6,9-10,17H2,(H2,28,30,32)(H3,29,31,33,34).
What are the key properties of 6-[5-(2-aminopyrimidin-4-yl)-2-phenylmethoxyphenyl]-4-N-cyclohexylpyrimidine-2,4-diamine?
6-[5-(2-aminopyrimidin-4-yl)-2-phenylmethoxyphenyl]-4-N-cyclohexylpyrimidine-2,4-diamine has a molecular weight of 467.58 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-aminopyrimidin-4-yl)-2-phenylmethoxyphenyl]-4-N-cyclohexylpyrimidine-2,4-diamine is sourced from PubChem (CID 171853443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).