4-N-[4-[2-[4-(1,3-benzoxazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine

C33H31N7O2 — CID 118721239

IUPAC4-N-[4-[2-[4-(1,3-benzoxazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESCc1cc(Nc2nc3ccccc3o2)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCC(N)CC2)n1
InChIInChI=1S/C33H31N7O2/c1-20-19-28(40-33-39-27-10-4-5-11-29(27)41-33)23-7-2-3-8-24(23)30(20)42-31-25(9-6-17-35-31)26-16-18-36-32(38-26)37-22-14-12-21(34)13-15-22/h2-11,16-19,21-22H,12-15,34H2,1H3,(H,39,40)(H,36,37,38)
InChIKeyGISZVPBPRUQLCY-UHFFFAOYSA-N
MW557.66 g/mol
LogP7.36
Rot. Bonds7

About 4-N-[4-[2-[4-(1,3-benzoxazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine

4-N-[4-[2-[4-(1,3-benzoxazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine (PubChem CID 118721239) has the molecular formula C33H31N7O2 and a molecular weight of 557.66 g/mol. Its IUPAC name is 4-N-[4-[2-[4-(1,3-benzoxazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[2-[4-(1,3-benzoxazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
PubChem CID118721239
Molecular FormulaC33H31N7O2
Molecular Weight557.66 g/mol
Exact Mass557.25
IUPAC Name4-N-[4-[2-[4-(1,3-benzoxazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESCc1cc(Nc2nc3ccccc3o2)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCC(N)CC2)n1
InChIInChI=1S/C33H31N7O2/c1-20-19-28(40-33-39-27-10-4-5-11-29(27)41-33)23-7-2-3-8-24(23)30(20)42-31-25(9-6-17-35-31)26-16-18-36-32(38-26)37-22-14-12-21(34)13-15-22/h2-11,16-19,21-22H,12-15,34H2,1H3,(H,39,40)(H,36,37,38)
InChIKeyGISZVPBPRUQLCY-UHFFFAOYSA-N
XLogP7.36
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-N-[4-[2-[4-(1,3-benzoxazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[2-[4-(1,3-benzoxazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-[2-[4-(1,3-benzoxazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine (CID 118721239) is 4-N-[4-[2-[4-(1,3-benzoxazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-[2-[4-(1,3-benzoxazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-[2-[4-(1,3-benzoxazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine is Cc1cc(Nc2nc3ccccc3o2)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCC(N)CC2)n1.
What is the InChIKey of 4-N-[4-[2-[4-(1,3-benzoxazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is GISZVPBPRUQLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O2/c1-20-19-28(40-33-39-27-10-4-5-11-29(27)41-33)23-7-2-3-8-24(23)30(20)42-31-25(9-6-17-35-31)26-16-18-36-32(38-26)37-22-14-12-21(34)13-15-22/h2-11,16-19,21-22H,12-15,34H2,1H3,(H,39,40)(H,36,37,38).
What are the key properties of 4-N-[4-[2-[4-(1,3-benzoxazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
4-N-[4-[2-[4-(1,3-benzoxazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 557.66 g/mol, XLogP of 7.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[2-[4-(1,3-benzoxazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 118721239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).