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

C28H30N6O2 — CID 135217651

IUPACN-methyl-8-[4-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)CCNc3cc(-c4ccc5c(c4)OCCN5C)ncn3)cccc12
InChIInChI=1S/C28H30N6O2/c1-18(20-5-4-6-21-22(28(35)29-2)10-12-31-27(20)21)9-11-30-26-16-23(32-17-33-26)19-7-8-24-25(15-19)36-14-13-34(24)3/h4-8,10,12,15-18H,9,11,13-14H2,1-3H3,(H,29,35)(H,30,32,33)
InChIKeySMYBQRTZDUCBFE-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.49
Rot. Bonds7

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

N-methyl-8-[4-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (PubChem CID 135217651) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-methyl-8-[4-[[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-[4-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
PubChem CID135217651
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC NameN-methyl-8-[4-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)CCNc3cc(-c4ccc5c(c4)OCCN5C)ncn3)cccc12
InChIInChI=1S/C28H30N6O2/c1-18(20-5-4-6-21-22(28(35)29-2)10-12-31-27(20)21)9-11-30-26-16-23(32-17-33-26)19-7-8-24-25(15-19)36-14-13-34(24)3/h4-8,10,12,15-18H,9,11,13-14H2,1-3H3,(H,29,35)(H,30,32,33)
InChIKeySMYBQRTZDUCBFE-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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[4-[[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-[4-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (CID 135217651) is N-methyl-8-[4-[[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-[4-[[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-[4-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)CCNc3cc(-c4ccc5c(c4)OCCN5C)ncn3)cccc12.
What is the InChIKey of N-methyl-8-[4-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The InChIKey is SMYBQRTZDUCBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-18(20-5-4-6-21-22(28(35)29-2)10-12-31-27(20)21)9-11-30-26-16-23(32-17-33-26)19-7-8-24-25(15-19)36-14-13-34(24)3/h4-8,10,12,15-18H,9,11,13-14H2,1-3H3,(H,29,35)(H,30,32,33).
What are the key properties of N-methyl-8-[4-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
N-methyl-8-[4-[[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-[4-[[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 135217651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).