N-[4-(2-methylpyrimidin-5-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine

C27H25N7OS — CID 59325430

IUPACN-[4-(2-methylpyrimidin-5-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCc1ncc(-c2ccc(Nc3ncc4cc(-c5nccs5)c(OC5CCNCC5)cc4n3)cc2)cn1
InChIInChI=1S/C27H25N7OS/c1-17-30-15-20(16-31-17)18-2-4-21(5-3-18)33-27-32-14-19-12-23(26-29-10-11-36-26)25(13-24(19)34-27)35-22-6-8-28-9-7-22/h2-5,10-16,22,28H,6-9H2,1H3,(H,32,33,34)
InChIKeyOACPTCRAAHXSDE-UHFFFAOYSA-N
MW495.61 g/mol
LogP5.39
Rot. Bonds6

About N-[4-(2-methylpyrimidin-5-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine

N-[4-(2-methylpyrimidin-5-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine (PubChem CID 59325430) has the molecular formula C27H25N7OS and a molecular weight of 495.61 g/mol. Its IUPAC name is N-[4-(2-methylpyrimidin-5-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-[4-(2-methylpyrimidin-5-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
PubChem CID59325430
Molecular FormulaC27H25N7OS
Molecular Weight495.61 g/mol
Exact Mass495.18
IUPAC NameN-[4-(2-methylpyrimidin-5-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCc1ncc(-c2ccc(Nc3ncc4cc(-c5nccs5)c(OC5CCNCC5)cc4n3)cc2)cn1
InChIInChI=1S/C27H25N7OS/c1-17-30-15-20(16-31-17)18-2-4-21(5-3-18)33-27-32-14-19-12-23(26-29-10-11-36-26)25(13-24(19)34-27)35-22-6-8-28-9-7-22/h2-5,10-16,22,28H,6-9H2,1H3,(H,32,33,34)
InChIKeyOACPTCRAAHXSDE-UHFFFAOYSA-N
XLogP5.39
TPSA97.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylpyrimidin-5-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The IUPAC name of N-[4-(2-methylpyrimidin-5-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine (CID 59325430) is N-[4-(2-methylpyrimidin-5-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine.
What is the SMILES notation for N-[4-(2-methylpyrimidin-5-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The canonical SMILES for N-[4-(2-methylpyrimidin-5-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine is Cc1ncc(-c2ccc(Nc3ncc4cc(-c5nccs5)c(OC5CCNCC5)cc4n3)cc2)cn1.
What is the InChIKey of N-[4-(2-methylpyrimidin-5-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The InChIKey is OACPTCRAAHXSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7OS/c1-17-30-15-20(16-31-17)18-2-4-21(5-3-18)33-27-32-14-19-12-23(26-29-10-11-36-26)25(13-24(19)34-27)35-22-6-8-28-9-7-22/h2-5,10-16,22,28H,6-9H2,1H3,(H,32,33,34).
What are the key properties of N-[4-(2-methylpyrimidin-5-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
N-[4-(2-methylpyrimidin-5-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine has a molecular weight of 495.61 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylpyrimidin-5-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine is sourced from PubChem (CID 59325430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).