2-methoxy-5-[4-[[(3S)-1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile

C27H31N7O2 — CID 155546906

IUPAC2-methoxy-5-[4-[[(3S)-1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
SMILESCOc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)C5CCN(C)CC5)C4)c3c2)cc1C#N
InChIInChI=1S/C27H31N7O2/c1-33-10-7-18(8-11-33)27(35)34-9-3-4-22(16-34)32-25-23-13-19(5-6-24(23)30-17-31-25)21-12-20(14-28)26(36-2)29-15-21/h5-6,12-13,15,17-18,22H,3-4,7-11,16H2,1-2H3,(H,30,31,32)/t22-/m0/s1
InChIKeyJHVDYWKIDUVZFD-QFIPXVFZSA-N
MW485.59 g/mol
LogP3.32
Rot. Bonds5

About 2-methoxy-5-[4-[[(3S)-1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile

2-methoxy-5-[4-[[(3S)-1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile (PubChem CID 155546906) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-methoxy-5-[4-[[(3S)-1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methoxy-5-[4-[[(3S)-1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
PubChem CID155546906
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name2-methoxy-5-[4-[[(3S)-1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
SMILESCOc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)C5CCN(C)CC5)C4)c3c2)cc1C#N
InChIInChI=1S/C27H31N7O2/c1-33-10-7-18(8-11-33)27(35)34-9-3-4-22(16-34)32-25-23-13-19(5-6-24(23)30-17-31-25)21-12-20(14-28)26(36-2)29-15-21/h5-6,12-13,15,17-18,22H,3-4,7-11,16H2,1-2H3,(H,30,31,32)/t22-/m0/s1
InChIKeyJHVDYWKIDUVZFD-QFIPXVFZSA-N
XLogP3.32
TPSA107.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-[[(3S)-1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-methoxy-5-[4-[[(3S)-1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile (CID 155546906) is 2-methoxy-5-[4-[[(3S)-1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methoxy-5-[4-[[(3S)-1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-methoxy-5-[4-[[(3S)-1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile is COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)C5CCN(C)CC5)C4)c3c2)cc1C#N.
What is the InChIKey of 2-methoxy-5-[4-[[(3S)-1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile?
The InChIKey is JHVDYWKIDUVZFD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-33-10-7-18(8-11-33)27(35)34-9-3-4-22(16-34)32-25-23-13-19(5-6-24(23)30-17-31-25)21-12-20(14-28)26(36-2)29-15-21/h5-6,12-13,15,17-18,22H,3-4,7-11,16H2,1-2H3,(H,30,31,32)/t22-/m0/s1.
What are the key properties of 2-methoxy-5-[4-[[(3S)-1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile?
2-methoxy-5-[4-[[(3S)-1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile has a molecular weight of 485.59 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[4-[[(3S)-1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 155546906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).