N-[5-[[7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-6-methoxyquinazolin-4-yl]amino]pyrimidin-2-yl]benzamide

C28H31N7O4 — CID 5494424

IUPACN-[5-[[7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-6-methoxyquinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
SMILESCOc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[C@@H](O)CN1CCCCC1
InChIInChI=1S/C28H31N7O4/c1-38-24-12-22-23(13-25(24)39-17-21(36)16-35-10-6-3-7-11-35)31-18-32-26(22)33-20-14-29-28(30-15-20)34-27(37)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,18,21,36H,3,6-7,10-11,16-17H2,1H3,(H,31,32,33)(H,29,30,34,37)/t21-/m0/s1
InChIKeyWHHFZOIADLFZRX-NRFANRHFSA-N
MW529.60 g/mol
LogP3.65
Rot. Bonds10

About N-[5-[[7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-6-methoxyquinazolin-4-yl]amino]pyrimidin-2-yl]benzamide

N-[5-[[7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-6-methoxyquinazolin-4-yl]amino]pyrimidin-2-yl]benzamide (PubChem CID 5494424) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[5-[[7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-6-methoxyquinazolin-4-yl]amino]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[[7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-6-methoxyquinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
PubChem CID5494424
Molecular FormulaC28H31N7O4
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC NameN-[5-[[7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-6-methoxyquinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
SMILESCOc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[C@@H](O)CN1CCCCC1
InChIInChI=1S/C28H31N7O4/c1-38-24-12-22-23(13-25(24)39-17-21(36)16-35-10-6-3-7-11-35)31-18-32-26(22)33-20-14-29-28(30-15-20)34-27(37)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,18,21,36H,3,6-7,10-11,16-17H2,1H3,(H,31,32,33)(H,29,30,34,37)/t21-/m0/s1
InChIKeyWHHFZOIADLFZRX-NRFANRHFSA-N
XLogP3.65
TPSA134.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-6-methoxyquinazolin-4-yl]amino]pyrimidin-2-yl]benzamide?
The IUPAC name of N-[5-[[7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-6-methoxyquinazolin-4-yl]amino]pyrimidin-2-yl]benzamide (CID 5494424) is N-[5-[[7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-6-methoxyquinazolin-4-yl]amino]pyrimidin-2-yl]benzamide.
What is the SMILES notation for N-[5-[[7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-6-methoxyquinazolin-4-yl]amino]pyrimidin-2-yl]benzamide?
The canonical SMILES for N-[5-[[7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-6-methoxyquinazolin-4-yl]amino]pyrimidin-2-yl]benzamide is COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[C@@H](O)CN1CCCCC1.
What is the InChIKey of N-[5-[[7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-6-methoxyquinazolin-4-yl]amino]pyrimidin-2-yl]benzamide?
The InChIKey is WHHFZOIADLFZRX-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-38-24-12-22-23(13-25(24)39-17-21(36)16-35-10-6-3-7-11-35)31-18-32-26(22)33-20-14-29-28(30-15-20)34-27(37)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,18,21,36H,3,6-7,10-11,16-17H2,1H3,(H,31,32,33)(H,29,30,34,37)/t21-/m0/s1.
What are the key properties of N-[5-[[7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-6-methoxyquinazolin-4-yl]amino]pyrimidin-2-yl]benzamide?
N-[5-[[7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-6-methoxyquinazolin-4-yl]amino]pyrimidin-2-yl]benzamide has a molecular weight of 529.60 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-6-methoxyquinazolin-4-yl]amino]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 5494424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).