N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine

C29H34N6O — CID 146188262

IUPACN-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine
SMILESCNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3cccc4ncccc34)n2)c1
InChIInChI=1S/C29H34N6O/c1-20-27(25-8-4-10-26-24(25)9-5-13-32-26)34-29(35-28(20)33-23-11-16-36-17-12-23)22-7-3-6-21(18-22)19-31-15-14-30-2/h3-10,13,18,23,30-31H,11-12,14-17,19H2,1-2H3,(H,33,34,35)
InChIKeyRPROQCLBVUQELK-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.57
Rot. Bonds9

About N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine

N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine (PubChem CID 146188262) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine
PubChem CID146188262
Molecular FormulaC29H34N6O
Molecular Weight482.63 g/mol
Exact Mass482.28
IUPAC NameN-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine
SMILESCNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3cccc4ncccc34)n2)c1
InChIInChI=1S/C29H34N6O/c1-20-27(25-8-4-10-26-24(25)9-5-13-32-26)34-29(35-28(20)33-23-11-16-36-17-12-23)22-7-3-6-21(18-22)19-31-15-14-30-2/h3-10,13,18,23,30-31H,11-12,14-17,19H2,1-2H3,(H,33,34,35)
InChIKeyRPROQCLBVUQELK-UHFFFAOYSA-N
XLogP4.57
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine (CID 146188262) is N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine is CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3cccc4ncccc34)n2)c1.
What is the InChIKey of N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine?
The InChIKey is RPROQCLBVUQELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O/c1-20-27(25-8-4-10-26-24(25)9-5-13-32-26)34-29(35-28(20)33-23-11-16-36-17-12-23)22-7-3-6-21(18-22)19-31-15-14-30-2/h3-10,13,18,23,30-31H,11-12,14-17,19H2,1-2H3,(H,33,34,35).
What are the key properties of N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine?
N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine has a molecular weight of 482.63 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[[3-[5-methyl-4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 146188262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).