N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2-methylpropanamide

C28H36N6O3 — CID 57441977

IUPACN-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIInChI=1S/C28H36N6O3/c1-18(2)27(35)29-15-21-6-5-7-22(14-21)24-9-8-23-25(30-24)31-28(34-11-13-37-17-20(34)4)32-26(23)33-10-12-36-16-19(33)3/h5-9,14,18-20H,10-13,15-17H2,1-4H3,(H,29,35)/t19-,20-/m0/s1
InChIKeyBKFFXTRSUXDNKC-PMACEKPBSA-N
MW504.64 g/mol
LogP3.41
Rot. Bonds6

About N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2-methylpropanamide

N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 57441977) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID57441977
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC NameN-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIInChI=1S/C28H36N6O3/c1-18(2)27(35)29-15-21-6-5-7-22(14-21)24-9-8-23-25(30-24)31-28(34-11-13-37-17-20(34)4)32-26(23)33-10-12-36-16-19(33)3/h5-9,14,18-20H,10-13,15-17H2,1-4H3,(H,29,35)/t19-,20-/m0/s1
InChIKeyBKFFXTRSUXDNKC-PMACEKPBSA-N
XLogP3.41
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2-methylpropanamide (CID 57441977) is N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1.
What is the InChIKey of N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is BKFFXTRSUXDNKC-PMACEKPBSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-18(2)27(35)29-15-21-6-5-7-22(14-21)24-9-8-23-25(30-24)31-28(34-11-13-37-17-20(34)4)32-26(23)33-10-12-36-16-19(33)3/h5-9,14,18-20H,10-13,15-17H2,1-4H3,(H,29,35)/t19-,20-/m0/s1.
What are the key properties of N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2-methylpropanamide?
N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 504.64 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 57441977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).