3-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]-6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline

C28H28N8 — CID 167366837

IUPAC3-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]-6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline
SMILESCc1cccc(-c2[nH]cnc2-c2ccc3ncc(-c4cnc(N5C[C@@H](C)N[C@@H](C)C5)nc4)cc3c2)n1
InChIInChI=1S/C28H28N8/c1-17-5-4-6-25(35-17)27-26(32-16-33-27)20-7-8-24-21(9-20)10-22(11-29-24)23-12-30-28(31-13-23)36-14-18(2)34-19(3)15-36/h4-13,16,18-19,34H,14-15H2,1-3H3,(H,32,33)/t18-,19+
InChIKeyNWHMOTZGIHXIKW-KDURUIRLSA-N
MW476.59 g/mol
LogP4.64
Rot. Bonds4

About 3-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]-6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline

3-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]-6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline (PubChem CID 167366837) has the molecular formula C28H28N8 and a molecular weight of 476.59 g/mol. Its IUPAC name is 3-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]-6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline.

Molecular Properties

Compound Name3-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]-6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline
PubChem CID167366837
Molecular FormulaC28H28N8
Molecular Weight476.59 g/mol
Exact Mass476.24
IUPAC Name3-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]-6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline
SMILESCc1cccc(-c2[nH]cnc2-c2ccc3ncc(-c4cnc(N5C[C@@H](C)N[C@@H](C)C5)nc4)cc3c2)n1
InChIInChI=1S/C28H28N8/c1-17-5-4-6-25(35-17)27-26(32-16-33-27)20-7-8-24-21(9-20)10-22(11-29-24)23-12-30-28(31-13-23)36-14-18(2)34-19(3)15-36/h4-13,16,18-19,34H,14-15H2,1-3H3,(H,32,33)/t18-,19+
InChIKeyNWHMOTZGIHXIKW-KDURUIRLSA-N
XLogP4.64
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]-6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline?
The IUPAC name of 3-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]-6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline (CID 167366837) is 3-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]-6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline.
What is the SMILES notation for 3-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]-6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline?
The canonical SMILES for 3-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]-6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline is Cc1cccc(-c2[nH]cnc2-c2ccc3ncc(-c4cnc(N5C[C@@H](C)N[C@@H](C)C5)nc4)cc3c2)n1.
What is the InChIKey of 3-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]-6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline?
The InChIKey is NWHMOTZGIHXIKW-KDURUIRLSA-N. The full InChI is InChI=1S/C28H28N8/c1-17-5-4-6-25(35-17)27-26(32-16-33-27)20-7-8-24-21(9-20)10-22(11-29-24)23-12-30-28(31-13-23)36-14-18(2)34-19(3)15-36/h4-13,16,18-19,34H,14-15H2,1-3H3,(H,32,33)/t18-,19+.
What are the key properties of 3-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]-6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline?
3-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]-6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline has a molecular weight of 476.59 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]-6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline is sourced from PubChem (CID 167366837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).