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

C26H29F3N6O3 — CID 57441979

IUPACN-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoroacetamide
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(CNC(=O)C(F)(F)F)c3)nc2n1
InChIInChI=1S/C26H29F3N6O3/c1-16-14-37-10-8-34(16)23-20-6-7-21(19-5-3-4-18(12-19)13-30-24(36)26(27,28)29)31-22(20)32-25(33-23)35-9-11-38-15-17(35)2/h3-7,12,16-17H,8-11,13-15H2,1-2H3,(H,30,36)/t16-,17-/m0/s1
InChIKeyVJSWJOLPAPEAIE-IRXDYDNUSA-N
MW530.55 g/mol
LogP3.32
Rot. Bonds5

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

N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 57441979) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 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]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoroacetamide
PubChem CID57441979
Molecular FormulaC26H29F3N6O3
Molecular Weight530.55 g/mol
Exact Mass530.23
IUPAC NameN-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoroacetamide
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(CNC(=O)C(F)(F)F)c3)nc2n1
InChIInChI=1S/C26H29F3N6O3/c1-16-14-37-10-8-34(16)23-20-6-7-21(19-5-3-4-18(12-19)13-30-24(36)26(27,28)29)31-22(20)32-25(33-23)35-9-11-38-15-17(35)2/h3-7,12,16-17H,8-11,13-15H2,1-2H3,(H,30,36)/t16-,17-/m0/s1
InChIKeyVJSWJOLPAPEAIE-IRXDYDNUSA-N
XLogP3.32
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]cyclopropanamine
CID 57463679
3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
CID 76539908
3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
CID 25262792
(3S)-4-[7-[3-(ethoxymethyl)phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 59703460
3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(oxan-4-yl)benzamide
CID 57463677
N-methyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]benzamide
CID 58279487
3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 57441869
N-[4-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]acetamide
CID 66673423
3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2H-pyrrol-5-yl)benzamide
CID 58279480
(3S)-4-[7-(4-fluorophenyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 57441858
2-[[4-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methylamino]ethanol
CID 57441957
N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]propan-2-amine
CID 57441966

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]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoroacetamide (CID 57441979) is N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoroacetamide.
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]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoroacetamide is C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(CNC(=O)C(F)(F)F)c3)nc2n1.
What is the InChIKey of N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is VJSWJOLPAPEAIE-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c1-16-14-37-10-8-34(16)23-20-6-7-21(19-5-3-4-18(12-19)13-30-24(36)26(27,28)29)31-22(20)32-25(33-23)35-9-11-38-15-17(35)2/h3-7,12,16-17H,8-11,13-15H2,1-2H3,(H,30,36)/t16-,17-/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]-2,2,2-trifluoroacetamide?
N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 530.55 g/mol, XLogP of 3.32, 5 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]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 57441979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).