[(3S)-1-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone

C25H30N6O2 — CID 155523599

IUPAC[(3S)-1-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2ccc3ncnc(N4CCC[C@H](C(=O)N5CCN(C)CC5)C4)c3c2)cn1
InChIInChI=1S/C25H30N6O2/c1-29-10-12-30(13-11-29)25(32)20-4-3-9-31(16-20)24-21-14-18(5-7-22(21)27-17-28-24)19-6-8-23(33-2)26-15-19/h5-8,14-15,17,20H,3-4,9-13,16H2,1-2H3/t20-/m0/s1
InChIKeyDZQVHAFGMMDEPH-FQEVSTJZSA-N
MW446.56 g/mol
LogP2.69
Rot. Bonds4

About [(3S)-1-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone

[(3S)-1-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 155523599) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is [(3S)-1-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-1-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID155523599
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name[(3S)-1-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2ccc3ncnc(N4CCC[C@H](C(=O)N5CCN(C)CC5)C4)c3c2)cn1
InChIInChI=1S/C25H30N6O2/c1-29-10-12-30(13-11-29)25(32)20-4-3-9-31(16-20)24-21-14-18(5-7-22(21)27-17-28-24)19-6-8-23(33-2)26-15-19/h5-8,14-15,17,20H,3-4,9-13,16H2,1-2H3/t20-/m0/s1
InChIKeyDZQVHAFGMMDEPH-FQEVSTJZSA-N
XLogP2.69
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(3S)-1-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 155523599) is [(3S)-1-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S)-1-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S)-1-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(-c2ccc3ncnc(N4CCC[C@H](C(=O)N5CCN(C)CC5)C4)c3c2)cn1.
What is the InChIKey of [(3S)-1-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DZQVHAFGMMDEPH-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-29-10-12-30(13-11-29)25(32)20-4-3-9-31(16-20)24-21-14-18(5-7-22(21)27-17-28-24)19-6-8-23(33-2)26-15-19/h5-8,14-15,17,20H,3-4,9-13,16H2,1-2H3/t20-/m0/s1.
What are the key properties of [(3S)-1-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
[(3S)-1-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 446.56 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 155523599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).