N-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide

C35H37N9O2 — CID 20712014

IUPACN-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide
SMILESCC(Nc1nccc(-n2cnc3cc(N4CC5CCCN5C4=O)ccc32)n1)C1CCCN(C(=O)Nc2cccc3ccccc23)C1
InChIInChI=1S/C35H37N9O2/c1-23(25-9-5-17-41(20-25)34(45)39-29-12-4-8-24-7-2-3-11-28(24)29)38-33-36-16-15-32(40-33)44-22-37-30-19-26(13-14-31(30)44)43-21-27-10-6-18-42(27)35(43)46/h2-4,7-8,11-16,19,22-23,25,27H,5-6,9-10,17-18,20-21H2,1H3,(H,39,45)(H,36,38,40)
InChIKeyRKPKGJGZPUQOGS-UHFFFAOYSA-N
MW615.74 g/mol
LogP6.12
Rot. Bonds6

About N-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide

N-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide (PubChem CID 20712014) has the molecular formula C35H37N9O2 and a molecular weight of 615.74 g/mol. Its IUPAC name is N-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide
PubChem CID20712014
Molecular FormulaC35H37N9O2
Molecular Weight615.74 g/mol
Exact Mass615.31
IUPAC NameN-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide
SMILESCC(Nc1nccc(-n2cnc3cc(N4CC5CCCN5C4=O)ccc32)n1)C1CCCN(C(=O)Nc2cccc3ccccc23)C1
InChIInChI=1S/C35H37N9O2/c1-23(25-9-5-17-41(20-25)34(45)39-29-12-4-8-24-7-2-3-11-28(24)29)38-33-36-16-15-32(40-33)44-22-37-30-19-26(13-14-31(30)44)43-21-27-10-6-18-42(27)35(43)46/h2-4,7-8,11-16,19,22-23,25,27H,5-6,9-10,17-18,20-21H2,1H3,(H,39,45)(H,36,38,40)
InChIKeyRKPKGJGZPUQOGS-UHFFFAOYSA-N
XLogP6.12
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide?
The IUPAC name of N-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide (CID 20712014) is N-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide.
What is the SMILES notation for N-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide?
The canonical SMILES for N-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide is CC(Nc1nccc(-n2cnc3cc(N4CC5CCCN5C4=O)ccc32)n1)C1CCCN(C(=O)Nc2cccc3ccccc23)C1.
What is the InChIKey of N-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide?
The InChIKey is RKPKGJGZPUQOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N9O2/c1-23(25-9-5-17-41(20-25)34(45)39-29-12-4-8-24-7-2-3-11-28(24)29)38-33-36-16-15-32(40-33)44-22-37-30-19-26(13-14-31(30)44)43-21-27-10-6-18-42(27)35(43)46/h2-4,7-8,11-16,19,22-23,25,27H,5-6,9-10,17-18,20-21H2,1H3,(H,39,45)(H,36,38,40).
What are the key properties of N-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide?
N-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide has a molecular weight of 615.74 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-3-[1-[[4-[5-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 20712014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).