[4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine

C53H57F4N13O3 — CID 158287429

IUPAC[4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine
SMILESCc1c(N2CCNCC2)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1.Cc1ccc(C(=O)N2CCN(c3nc4cc(F)cc(F)c4c(Nc4cncc(N5CCOCC5)c4)c3C)CC2)cn1
InChIInChI=1S/C30H31F2N7O2.C23H26F2N6O/c1-19-3-4-21(16-34-19)30(40)39-7-5-38(6-8-39)29-20(2)28(27-25(32)13-22(31)14-26(27)36-29)35-23-15-24(18-33-17-23)37-9-11-41-12-10-37;1-15-22(28-17-12-18(14-27-13-17)30-6-8-32-9-7-30)21-19(25)10-16(24)11-20(21)29-23(15)31-4-2-26-3-5-31/h3-4,13-18H,5-12H2,1-2H3,(H,35,36);10-14,26H,2-9H2,1H3,(H,28,29)
InChIKeyGKYHIAMQIZFMHB-UHFFFAOYSA-N
MW1000.12 g/mol
LogP7.67
Rot. Bonds9

About [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine

[4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine (PubChem CID 158287429) has the molecular formula C53H57F4N13O3 and a molecular weight of 1000.12 g/mol. Its IUPAC name is [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine.

Molecular Properties

Compound Name[4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine
PubChem CID158287429
Molecular FormulaC53H57F4N13O3
Molecular Weight1000.12 g/mol
Exact Mass999.46
IUPAC Name[4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine
SMILESCc1c(N2CCNCC2)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1.Cc1ccc(C(=O)N2CCN(c3nc4cc(F)cc(F)c4c(Nc4cncc(N5CCOCC5)c4)c3C)CC2)cn1
InChIInChI=1S/C30H31F2N7O2.C23H26F2N6O/c1-19-3-4-21(16-34-19)30(40)39-7-5-38(6-8-39)29-20(2)28(27-25(32)13-22(31)14-26(27)36-29)35-23-15-24(18-33-17-23)37-9-11-41-12-10-37;1-15-22(28-17-12-18(14-27-13-17)30-6-8-32-9-7-30)21-19(25)10-16(24)11-20(21)29-23(15)31-4-2-26-3-5-31/h3-4,13-18H,5-12H2,1-2H3,(H,35,36);10-14,26H,2-9H2,1H3,(H,28,29)
InChIKeyGKYHIAMQIZFMHB-UHFFFAOYSA-N
XLogP7.67
TPSA152.27 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.12
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine?
The IUPAC name of [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine (CID 158287429) is [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine.
What is the SMILES notation for [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine?
The canonical SMILES for [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine is Cc1c(N2CCNCC2)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1.Cc1ccc(C(=O)N2CCN(c3nc4cc(F)cc(F)c4c(Nc4cncc(N5CCOCC5)c4)c3C)CC2)cn1.
What is the InChIKey of [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine?
The InChIKey is GKYHIAMQIZFMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O2.C23H26F2N6O/c1-19-3-4-21(16-34-19)30(40)39-7-5-38(6-8-39)29-20(2)28(27-25(32)13-22(31)14-26(27)36-29)35-23-15-24(18-33-17-23)37-9-11-41-12-10-37;1-15-22(28-17-12-18(14-27-13-17)30-6-8-32-9-7-30)21-19(25)10-16(24)11-20(21)29-23(15)31-4-2-26-3-5-31/h3-4,13-18H,5-12H2,1-2H3,(H,35,36);10-14,26H,2-9H2,1H3,(H,28,29).
What are the key properties of [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine?
[4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine has a molecular weight of 1000.12 g/mol, XLogP of 7.67, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine is sourced from PubChem (CID 158287429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).