2-amino-N-[1-[3-[(3-amino-6-methyl-2-pyridinyl)oxy]phenyl]ethyl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide

C28H32N8O2 — CID 70854192

IUPAC2-amino-N-[1-[3-[(3-amino-6-methyl-2-pyridinyl)oxy]phenyl]ethyl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
SMILESCc1ccc(N)c(Oc2cccc(C(C)NC(=O)c3ccc4c(N5CCN(C)CC5)nc(N)nc4c3)c2)n1
InChIInChI=1S/C28H32N8O2/c1-17-7-10-23(29)27(31-17)38-21-6-4-5-19(15-21)18(2)32-26(37)20-8-9-22-24(16-20)33-28(30)34-25(22)36-13-11-35(3)12-14-36/h4-10,15-16,18H,11-14,29H2,1-3H3,(H,32,37)(H2,30,33,34)
InChIKeyWXORZJRNBWNRSO-UHFFFAOYSA-N
MW512.62 g/mol
LogP3.53
Rot. Bonds6

About 2-amino-N-[1-[3-[(3-amino-6-methyl-2-pyridinyl)oxy]phenyl]ethyl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide

2-amino-N-[1-[3-[(3-amino-6-methyl-2-pyridinyl)oxy]phenyl]ethyl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide (PubChem CID 70854192) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 2-amino-N-[1-[3-[(3-amino-6-methyl-2-pyridinyl)oxy]phenyl]ethyl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-[3-[(3-amino-6-methyl-2-pyridinyl)oxy]phenyl]ethyl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
PubChem CID70854192
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Name2-amino-N-[1-[3-[(3-amino-6-methyl-2-pyridinyl)oxy]phenyl]ethyl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
SMILESCc1ccc(N)c(Oc2cccc(C(C)NC(=O)c3ccc4c(N5CCN(C)CC5)nc(N)nc4c3)c2)n1
InChIInChI=1S/C28H32N8O2/c1-17-7-10-23(29)27(31-17)38-21-6-4-5-19(15-21)18(2)32-26(37)20-8-9-22-24(16-20)33-28(30)34-25(22)36-13-11-35(3)12-14-36/h4-10,15-16,18H,11-14,29H2,1-3H3,(H,32,37)(H2,30,33,34)
InChIKeyWXORZJRNBWNRSO-UHFFFAOYSA-N
XLogP3.53
TPSA135.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[3-[(3-amino-6-methyl-2-pyridinyl)oxy]phenyl]ethyl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The IUPAC name of 2-amino-N-[1-[3-[(3-amino-6-methyl-2-pyridinyl)oxy]phenyl]ethyl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide (CID 70854192) is 2-amino-N-[1-[3-[(3-amino-6-methyl-2-pyridinyl)oxy]phenyl]ethyl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide.
What is the SMILES notation for 2-amino-N-[1-[3-[(3-amino-6-methyl-2-pyridinyl)oxy]phenyl]ethyl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The canonical SMILES for 2-amino-N-[1-[3-[(3-amino-6-methyl-2-pyridinyl)oxy]phenyl]ethyl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide is Cc1ccc(N)c(Oc2cccc(C(C)NC(=O)c3ccc4c(N5CCN(C)CC5)nc(N)nc4c3)c2)n1.
What is the InChIKey of 2-amino-N-[1-[3-[(3-amino-6-methyl-2-pyridinyl)oxy]phenyl]ethyl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The InChIKey is WXORZJRNBWNRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-17-7-10-23(29)27(31-17)38-21-6-4-5-19(15-21)18(2)32-26(37)20-8-9-22-24(16-20)33-28(30)34-25(22)36-13-11-35(3)12-14-36/h4-10,15-16,18H,11-14,29H2,1-3H3,(H,32,37)(H2,30,33,34).
What are the key properties of 2-amino-N-[1-[3-[(3-amino-6-methyl-2-pyridinyl)oxy]phenyl]ethyl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
2-amino-N-[1-[3-[(3-amino-6-methyl-2-pyridinyl)oxy]phenyl]ethyl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide has a molecular weight of 512.62 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[3-[(3-amino-6-methyl-2-pyridinyl)oxy]phenyl]ethyl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide is sourced from PubChem (CID 70854192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).