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

C31H30N8O — CID 118721230

IUPACN-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCc1cc(Nc2nc3ccccc3[nH]2)c2ccccc2c1Oc1ncccc1-c1ccnc(NCCN(C)C)n1
InChIInChI=1S/C31H30N8O/c1-20-19-27(38-31-36-25-12-6-7-13-26(25)37-31)21-9-4-5-10-22(21)28(20)40-29-23(11-8-15-32-29)24-14-16-33-30(35-24)34-17-18-39(2)3/h4-16,19H,17-18H2,1-3H3,(H,33,34,35)(H2,36,37,38)
InChIKeyMZOBZDVFDCQUAV-UHFFFAOYSA-N
MW530.64 g/mol
LogP6.39
Rot. Bonds9

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

N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 118721230) has the molecular formula C31H30N8O and a molecular weight of 530.64 g/mol. Its IUPAC name is N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID118721230
Molecular FormulaC31H30N8O
Molecular Weight530.64 g/mol
Exact Mass530.25
IUPAC NameN-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCc1cc(Nc2nc3ccccc3[nH]2)c2ccccc2c1Oc1ncccc1-c1ccnc(NCCN(C)C)n1
InChIInChI=1S/C31H30N8O/c1-20-19-27(38-31-36-25-12-6-7-13-26(25)37-31)21-9-4-5-10-22(21)28(20)40-29-23(11-8-15-32-29)24-14-16-33-30(35-24)34-17-18-39(2)3/h4-16,19H,17-18H2,1-3H3,(H,33,34,35)(H2,36,37,38)
InChIKeyMZOBZDVFDCQUAV-UHFFFAOYSA-N
XLogP6.39
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine (CID 118721230) is N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine is Cc1cc(Nc2nc3ccccc3[nH]2)c2ccccc2c1Oc1ncccc1-c1ccnc(NCCN(C)C)n1.
What is the InChIKey of N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is MZOBZDVFDCQUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O/c1-20-19-27(38-31-36-25-12-6-7-13-26(25)37-31)21-9-4-5-10-22(21)28(20)40-29-23(11-8-15-32-29)24-14-16-33-30(35-24)34-17-18-39(2)3/h4-16,19H,17-18H2,1-3H3,(H,33,34,35)(H2,36,37,38).
What are the key properties of N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 530.64 g/mol, XLogP of 6.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1H-benzimidazol-2-ylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 118721230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).