3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide

C27H32N6O4 — CID 147794697

IUPAC3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC5(CC4)OCCO5)nc3n2)c1
InChIInChI=1S/C27H32N6O4/c1-18-17-35-13-12-33(18)24-21-6-7-22(19-4-3-5-20(16-19)25(34)28-2)29-23(21)30-26(31-24)32-10-8-27(9-11-32)36-14-15-37-27/h3-7,16,18H,8-15,17H2,1-2H3,(H,28,34)/t18-/m0/s1
InChIKeyHKIBNXPDMHGTKD-SFHVURJKSA-N
MW504.59 g/mol
LogP2.62
Rot. Bonds4

About 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide

3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide (PubChem CID 147794697) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
PubChem CID147794697
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Name3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC5(CC4)OCCO5)nc3n2)c1
InChIInChI=1S/C27H32N6O4/c1-18-17-35-13-12-33(18)24-21-6-7-22(19-4-3-5-20(16-19)25(34)28-2)29-23(21)30-26(31-24)32-10-8-27(9-11-32)36-14-15-37-27/h3-7,16,18H,8-15,17H2,1-2H3,(H,28,34)/t18-/m0/s1
InChIKeyHKIBNXPDMHGTKD-SFHVURJKSA-N
XLogP2.62
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide with MolForge

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Related Compounds

3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
CID 25262792
3-[2-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
CID 155239057
N-methyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-[(5R)-6-oxa-2-thia-9-azaspiro[4.5]decan-9-yl]pyrido[2,3-d]pyrimidin-7-yl]benzamide
CID 155131267
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
N-methyl-3-[2-[(3S)-3-methylmorpholin-4-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyrimidin-7-yl]benzamide
CID 118591386
3-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;N-methyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[2,3-d]pyrimidin-7-yl]benzamide;7-oxa-2-azaspiro[3.5]nonane
CID 159141247
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-(2H-pyrrol-5-yl)benzamide
CID 58279480
3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(oxan-4-yl)benzamide
CID 57463677
methyl 3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoate
CID 155239068
3-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-cyclopropylbenzamide
CID 155131278
3-[4-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
CID 155631478

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide?
The IUPAC name of 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide (CID 147794697) is 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide?
The canonical SMILES for 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC5(CC4)OCCO5)nc3n2)c1.
What is the InChIKey of 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide?
The InChIKey is HKIBNXPDMHGTKD-SFHVURJKSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-18-17-35-13-12-33(18)24-21-6-7-22(19-4-3-5-20(16-19)25(34)28-2)29-23(21)30-26(31-24)32-10-8-27(9-11-32)36-14-15-37-27/h3-7,16,18H,8-15,17H2,1-2H3,(H,28,34)/t18-/m0/s1.
What are the key properties of 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide?
3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide has a molecular weight of 504.59 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide is sourced from PubChem (CID 147794697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).