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

C33H33N11O — CID 45486776

IUPAC(3S)-3-[(1S)-1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESC[C@H](Nc1nccc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)n1)[C@@H]1CN(C(=O)Nc2cccc3ccccc23)CCN1C
InChIInChI=1S/C33H33N11O/c1-21(29-19-43(17-16-42(29)2)33(45)40-26-9-5-7-22-6-3-4-8-24(22)26)38-32-36-15-13-30(41-32)44-20-37-27-18-23(10-11-28(27)44)25-12-14-35-31(34)39-25/h3-15,18,20-21,29H,16-17,19H2,1-2H3,(H,40,45)(H2,34,35,39)(H,36,38,41)/t21-,29-/m0/s1
InChIKeySYZWSAWHGVKMHW-LGGPFLRQSA-N
MW599.70 g/mol
LogP4.66
Rot. Bonds6

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

(3S)-3-[(1S)-1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide (PubChem CID 45486776) has the molecular formula C33H33N11O and a molecular weight of 599.70 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide
PubChem CID45486776
Molecular FormulaC33H33N11O
Molecular Weight599.70 g/mol
Exact Mass599.29
IUPAC Name(3S)-3-[(1S)-1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESC[C@H](Nc1nccc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)n1)[C@@H]1CN(C(=O)Nc2cccc3ccccc23)CCN1C
InChIInChI=1S/C33H33N11O/c1-21(29-19-43(17-16-42(29)2)33(45)40-26-9-5-7-22-6-3-4-8-24(22)26)38-32-36-15-13-30(41-32)44-20-37-27-18-23(10-11-28(27)44)25-12-14-35-31(34)39-25/h3-15,18,20-21,29H,16-17,19H2,1-2H3,(H,40,45)(H2,34,35,39)(H,36,38,41)/t21-,29-/m0/s1
InChIKeySYZWSAWHGVKMHW-LGGPFLRQSA-N
XLogP4.66
TPSA143.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.70
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[(1S)-1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
The IUPAC name of (3S)-3-[(1S)-1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide (CID 45486776) is (3S)-3-[(1S)-1-[[4-[5-(2-aminopyrimidin-4-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-[(1S)-1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-3-[(1S)-1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide is C[C@H](Nc1nccc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)n1)[C@@H]1CN(C(=O)Nc2cccc3ccccc23)CCN1C.
What is the InChIKey of (3S)-3-[(1S)-1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
The InChIKey is SYZWSAWHGVKMHW-LGGPFLRQSA-N. The full InChI is InChI=1S/C33H33N11O/c1-21(29-19-43(17-16-42(29)2)33(45)40-26-9-5-7-22-6-3-4-8-24(22)26)38-32-36-15-13-30(41-32)44-20-37-27-18-23(10-11-28(27)44)25-12-14-35-31(34)39-25/h3-15,18,20-21,29H,16-17,19H2,1-2H3,(H,40,45)(H2,34,35,39)(H,36,38,41)/t21-,29-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
(3S)-3-[(1S)-1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide has a molecular weight of 599.70 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide is sourced from PubChem (CID 45486776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).