[4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrimidin-2-ylmethanone

C28H28F2N8O2 — CID 67507914

IUPAC[4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrimidin-2-ylmethanone
SMILESCc1c(N2CCN(C(=O)c3ncccn3)CC2)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1
InChIInChI=1S/C28H28F2N8O2/c1-18-25(34-20-15-21(17-31-16-20)36-9-11-40-12-10-36)24-22(30)13-19(29)14-23(24)35-27(18)37-5-7-38(8-6-37)28(39)26-32-3-2-4-33-26/h2-4,13-17H,5-12H2,1H3,(H,34,35)
InChIKeyVBHUHTFKAOTPRD-UHFFFAOYSA-N
MW546.58 g/mol
LogP3.55
Rot. Bonds5

About [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrimidin-2-ylmethanone

[4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrimidin-2-ylmethanone (PubChem CID 67507914) has the molecular formula C28H28F2N8O2 and a molecular weight of 546.58 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]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrimidin-2-ylmethanone
PubChem CID67507914
Molecular FormulaC28H28F2N8O2
Molecular Weight546.58 g/mol
Exact Mass546.23
IUPAC Name[4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrimidin-2-ylmethanone
SMILESCc1c(N2CCN(C(=O)c3ncccn3)CC2)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1
InChIInChI=1S/C28H28F2N8O2/c1-18-25(34-20-15-21(17-31-16-20)36-9-11-40-12-10-36)24-22(30)13-19(29)14-23(24)35-27(18)37-5-7-38(8-6-37)28(39)26-32-3-2-4-33-26/h2-4,13-17H,5-12H2,1H3,(H,34,35)
InChIKeyVBHUHTFKAOTPRD-UHFFFAOYSA-N
XLogP3.55
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]-pyrimidin-2-ylmethanone?
The IUPAC name of [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrimidin-2-ylmethanone (CID 67507914) is [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrimidin-2-ylmethanone.
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]-pyrimidin-2-ylmethanone?
The canonical SMILES for [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrimidin-2-ylmethanone is Cc1c(N2CCN(C(=O)c3ncccn3)CC2)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1.
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]-pyrimidin-2-ylmethanone?
The InChIKey is VBHUHTFKAOTPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O2/c1-18-25(34-20-15-21(17-31-16-20)36-9-11-40-12-10-36)24-22(30)13-19(29)14-23(24)35-27(18)37-5-7-38(8-6-37)28(39)26-32-3-2-4-33-26/h2-4,13-17H,5-12H2,1H3,(H,34,35).
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]-pyrimidin-2-ylmethanone?
[4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrimidin-2-ylmethanone has a molecular weight of 546.58 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 67507914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).