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

C33H32N8O — CID 118721237

IUPAC4-N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESCc1cc(Nc2nc3ccccc3[nH]2)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCC(N)CC2)n1
InChIInChI=1S/C33H32N8O/c1-20-19-29(41-33-39-27-10-4-5-11-28(27)40-33)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,36,37,38)(H2,39,40,41)
InChIKeyFCGYOUSOTWCHEF-UHFFFAOYSA-N
MW556.67 g/mol
LogP7.09
Rot. Bonds7

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

4-N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine (PubChem CID 118721237) has the molecular formula C33H32N8O and a molecular weight of 556.67 g/mol. Its IUPAC name is 4-N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
PubChem CID118721237
Molecular FormulaC33H32N8O
Molecular Weight556.67 g/mol
Exact Mass556.27
IUPAC Name4-N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESCc1cc(Nc2nc3ccccc3[nH]2)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCC(N)CC2)n1
InChIInChI=1S/C33H32N8O/c1-20-19-29(41-33-39-27-10-4-5-11-28(27)40-33)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,36,37,38)(H2,39,40,41)
InChIKeyFCGYOUSOTWCHEF-UHFFFAOYSA-N
XLogP7.09
TPSA126.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[2-[4-(1H-benzimidazol-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-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine (CID 118721237) is 4-N-[4-[2-[4-(1H-benzimidazol-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-(1H-benzimidazol-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-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine is Cc1cc(Nc2nc3ccccc3[nH]2)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCC(N)CC2)n1.
What is the InChIKey of 4-N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is FCGYOUSOTWCHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8O/c1-20-19-29(41-33-39-27-10-4-5-11-28(27)40-33)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,36,37,38)(H2,39,40,41).
What are the key properties of 4-N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
4-N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 556.67 g/mol, XLogP of 7.09, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 118721237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).