N-methyl-8-[1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

C28H30N6O2 — CID 123493541

IUPACN-methyl-8-[1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
SMILESCCC(CNc1cc(-c2ccc3c(c2)OCCN3C)ncn1)c1cccc2c(C(=O)NC)ccnc12
InChIInChI=1S/C28H30N6O2/c1-4-18(20-6-5-7-21-22(28(35)29-2)10-11-30-27(20)21)16-31-26-15-23(32-17-33-26)19-8-9-24-25(14-19)36-13-12-34(24)3/h5-11,14-15,17-18H,4,12-13,16H2,1-3H3,(H,29,35)(H,31,32,33)
InChIKeyCJDMZRSCHIMOJN-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.49
Rot. Bonds7

About N-methyl-8-[1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

N-methyl-8-[1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (PubChem CID 123493541) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-methyl-8-[1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-methyl-8-[1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
PubChem CID123493541
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC NameN-methyl-8-[1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
SMILESCCC(CNc1cc(-c2ccc3c(c2)OCCN3C)ncn1)c1cccc2c(C(=O)NC)ccnc12
InChIInChI=1S/C28H30N6O2/c1-4-18(20-6-5-7-21-22(28(35)29-2)10-11-30-27(20)21)16-31-26-15-23(32-17-33-26)19-8-9-24-25(14-19)36-13-12-34(24)3/h5-11,14-15,17-18H,4,12-13,16H2,1-3H3,(H,29,35)(H,31,32,33)
InChIKeyCJDMZRSCHIMOJN-UHFFFAOYSA-N
XLogP4.49
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-methyl-8-[1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide with MolForge

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Related Compounds

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CID 9874913
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Kinase inhibitor, 5
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US11866436, Example 168
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N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
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5-{4-[3-(4-Acetylpiperazine-1-Carbonyl)phenyl]quinazolin-6-Yl}-2-Methoxypyridine-3-Carbonitrile
CID 86732669
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Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The IUPAC name of N-methyl-8-[1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (CID 123493541) is N-methyl-8-[1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-methyl-8-[1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for N-methyl-8-[1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is CCC(CNc1cc(-c2ccc3c(c2)OCCN3C)ncn1)c1cccc2c(C(=O)NC)ccnc12.
What is the InChIKey of N-methyl-8-[1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The InChIKey is CJDMZRSCHIMOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-4-18(20-6-5-7-21-22(28(35)29-2)10-11-30-27(20)21)16-31-26-15-23(32-17-33-26)19-8-9-24-25(14-19)36-13-12-34(24)3/h5-11,14-15,17-18H,4,12-13,16H2,1-3H3,(H,29,35)(H,31,32,33).
What are the key properties of N-methyl-8-[1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
N-methyl-8-[1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-[1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 123493541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).