N-[4-[[3-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine

C33H32N8O — CID 24983299

IUPACN-[4-[[3-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine
SMILESCN1CCCC1CCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIInChI=1S/C33H32N8O/c1-41-21-7-8-22(41)16-19-35-32-36-20-17-27(37-32)25-11-6-18-34-31(25)42-30-15-14-26(23-9-2-3-10-24(23)30)38-33-39-28-12-4-5-13-29(28)40-33/h2-6,9-15,17-18,20,22H,7-8,16,19,21H2,1H3,(H,35,36,37)(H2,38,39,40)
InChIKeySBSYQSASKXLENU-UHFFFAOYSA-N
MW556.67 g/mol
LogP7.00
Rot. Bonds9

About N-[4-[[3-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine

N-[4-[[3-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine (PubChem CID 24983299) has the molecular formula C33H32N8O and a molecular weight of 556.67 g/mol. Its IUPAC name is N-[4-[[3-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[4-[[3-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine
PubChem CID24983299
Molecular FormulaC33H32N8O
Molecular Weight556.67 g/mol
Exact Mass556.27
IUPAC NameN-[4-[[3-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine
SMILESCN1CCCC1CCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIInChI=1S/C33H32N8O/c1-41-21-7-8-22(41)16-19-35-32-36-20-17-27(37-32)25-11-6-18-34-31(25)42-30-15-14-26(23-9-2-3-10-24(23)30)38-33-39-28-12-4-5-13-29(28)40-33/h2-6,9-15,17-18,20,22H,7-8,16,19,21H2,1H3,(H,35,36,37)(H2,38,39,40)
InChIKeySBSYQSASKXLENU-UHFFFAOYSA-N
XLogP7.00
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[4-[[3-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine (CID 24983299) is N-[4-[[3-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[4-[[3-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[4-[[3-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine is CN1CCCC1CCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1.
What is the InChIKey of N-[4-[[3-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine?
The InChIKey is SBSYQSASKXLENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8O/c1-41-21-7-8-22(41)16-19-35-32-36-20-17-27(37-32)25-11-6-18-34-31(25)42-30-15-14-26(23-9-2-3-10-24(23)30)38-33-39-28-12-4-5-13-29(28)40-33/h2-6,9-15,17-18,20,22H,7-8,16,19,21H2,1H3,(H,35,36,37)(H2,38,39,40).
What are the key properties of N-[4-[[3-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine?
N-[4-[[3-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine has a molecular weight of 556.67 g/mol, XLogP of 7.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 24983299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).