N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[3-(1,3-thiazol-2-yl)phenyl]quinazolin-8-amine

C27H25N7S — CID 58386824

IUPACN-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[3-(1,3-thiazol-2-yl)phenyl]quinazolin-8-amine
SMILESN[C@H]1CCCN(c2ccncc2Nc2cccc3cnc(-c4cccc(-c5nccs5)c4)nc23)C1
InChIInChI=1S/C27H25N7S/c28-21-7-3-12-34(17-21)24-9-10-29-16-23(24)32-22-8-2-6-20-15-31-26(33-25(20)22)18-4-1-5-19(14-18)27-30-11-13-35-27/h1-2,4-6,8-11,13-16,21,32H,3,7,12,17,28H2/t21-/m0/s1
InChIKeyJZBBTWBWAAABLO-NRFANRHFSA-N
MW479.61 g/mol
LogP5.49
Rot. Bonds5

About N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[3-(1,3-thiazol-2-yl)phenyl]quinazolin-8-amine

N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[3-(1,3-thiazol-2-yl)phenyl]quinazolin-8-amine (PubChem CID 58386824) has the molecular formula C27H25N7S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[3-(1,3-thiazol-2-yl)phenyl]quinazolin-8-amine.

Molecular Properties

Compound NameN-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[3-(1,3-thiazol-2-yl)phenyl]quinazolin-8-amine
PubChem CID58386824
Molecular FormulaC27H25N7S
Molecular Weight479.61 g/mol
Exact Mass479.19
IUPAC NameN-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[3-(1,3-thiazol-2-yl)phenyl]quinazolin-8-amine
SMILESN[C@H]1CCCN(c2ccncc2Nc2cccc3cnc(-c4cccc(-c5nccs5)c4)nc23)C1
InChIInChI=1S/C27H25N7S/c28-21-7-3-12-34(17-21)24-9-10-29-16-23(24)32-22-8-2-6-20-15-31-26(33-25(20)22)18-4-1-5-19(14-18)27-30-11-13-35-27/h1-2,4-6,8-11,13-16,21,32H,3,7,12,17,28H2/t21-/m0/s1
InChIKeyJZBBTWBWAAABLO-NRFANRHFSA-N
XLogP5.49
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[3-(1,3-thiazol-2-yl)phenyl]quinazolin-8-amine?
The IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[3-(1,3-thiazol-2-yl)phenyl]quinazolin-8-amine (CID 58386824) is N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[3-(1,3-thiazol-2-yl)phenyl]quinazolin-8-amine.
What is the SMILES notation for N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[3-(1,3-thiazol-2-yl)phenyl]quinazolin-8-amine?
The canonical SMILES for N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[3-(1,3-thiazol-2-yl)phenyl]quinazolin-8-amine is N[C@H]1CCCN(c2ccncc2Nc2cccc3cnc(-c4cccc(-c5nccs5)c4)nc23)C1.
What is the InChIKey of N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[3-(1,3-thiazol-2-yl)phenyl]quinazolin-8-amine?
The InChIKey is JZBBTWBWAAABLO-NRFANRHFSA-N. The full InChI is InChI=1S/C27H25N7S/c28-21-7-3-12-34(17-21)24-9-10-29-16-23(24)32-22-8-2-6-20-15-31-26(33-25(20)22)18-4-1-5-19(14-18)27-30-11-13-35-27/h1-2,4-6,8-11,13-16,21,32H,3,7,12,17,28H2/t21-/m0/s1.
What are the key properties of N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[3-(1,3-thiazol-2-yl)phenyl]quinazolin-8-amine?
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[3-(1,3-thiazol-2-yl)phenyl]quinazolin-8-amine has a molecular weight of 479.61 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[3-(1,3-thiazol-2-yl)phenyl]quinazolin-8-amine is sourced from PubChem (CID 58386824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).