(3S)-3-[(1R)-1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide

C34H38N10O2 — CID 59973376

IUPAC(3S)-3-[(1R)-1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESCCN1CCN(c2ccc3c(c2)ncn3-c2ccnc(N[C@H](C)[C@@H]3CN(C(=O)Nc4cccc5ccccc45)CCN3C)n2)C1=O
InChIInChI=1S/C34H38N10O2/c1-4-41-18-19-43(34(41)46)25-12-13-29-28(20-25)36-22-44(29)31-14-15-35-32(39-31)37-23(2)30-21-42(17-16-40(30)3)33(45)38-27-11-7-9-24-8-5-6-10-26(24)27/h5-15,20,22-23,30H,4,16-19,21H2,1-3H3,(H,38,45)(H,35,37,39)/t23-,30+/m1/s1
InChIKeyWAKMBOPGTZEJIO-DJUQAAIZSA-N
MW618.75 g/mol
LogP4.88
Rot. Bonds7

About (3S)-3-[(1R)-1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide

(3S)-3-[(1R)-1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide (PubChem CID 59973376) has the molecular formula C34H38N10O2 and a molecular weight of 618.75 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide
PubChem CID59973376
Molecular FormulaC34H38N10O2
Molecular Weight618.75 g/mol
Exact Mass618.32
IUPAC Name(3S)-3-[(1R)-1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESCCN1CCN(c2ccc3c(c2)ncn3-c2ccnc(N[C@H](C)[C@@H]3CN(C(=O)Nc4cccc5ccccc45)CCN3C)n2)C1=O
InChIInChI=1S/C34H38N10O2/c1-4-41-18-19-43(34(41)46)25-12-13-29-28(20-25)36-22-44(29)31-14-15-35-32(39-31)37-23(2)30-21-42(17-16-40(30)3)33(45)38-27-11-7-9-24-8-5-6-10-26(24)27/h5-15,20,22-23,30H,4,16-19,21H2,1-3H3,(H,38,45)(H,35,37,39)/t23-,30+/m1/s1
InChIKeyWAKMBOPGTZEJIO-DJUQAAIZSA-N
XLogP4.88
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.75
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
The IUPAC name of (3S)-3-[(1R)-1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide (CID 59973376) is (3S)-3-[(1R)-1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-3-[(1R)-1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-3-[(1R)-1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide is CCN1CCN(c2ccc3c(c2)ncn3-c2ccnc(N[C@H](C)[C@@H]3CN(C(=O)Nc4cccc5ccccc45)CCN3C)n2)C1=O.
What is the InChIKey of (3S)-3-[(1R)-1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
The InChIKey is WAKMBOPGTZEJIO-DJUQAAIZSA-N. The full InChI is InChI=1S/C34H38N10O2/c1-4-41-18-19-43(34(41)46)25-12-13-29-28(20-25)36-22-44(29)31-14-15-35-32(39-31)37-23(2)30-21-42(17-16-40(30)3)33(45)38-27-11-7-9-24-8-5-6-10-26(24)27/h5-15,20,22-23,30H,4,16-19,21H2,1-3H3,(H,38,45)(H,35,37,39)/t23-,30+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
(3S)-3-[(1R)-1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide has a molecular weight of 618.75 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide is sourced from PubChem (CID 59973376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).