3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2H-pyrrol-5-yl)benzamide

C28H31N7O3 — CID 58279480

IUPAC3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2H-pyrrol-5-yl)benzamide
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(C(=O)NC4=NCC=C4)c3)nc2n1
InChIInChI=1S/C28H31N7O3/c1-18-16-37-13-11-34(18)26-22-8-9-23(30-25(22)32-28(33-26)35-12-14-38-17-19(35)2)20-5-3-6-21(15-20)27(36)31-24-7-4-10-29-24/h3-9,15,18-19H,10-14,16-17H2,1-2H3,(H,29,31,36)/t18-,19-/m0/s1
InChIKeyAEKDJAUSYYXDDQ-OALUTQOASA-N
MW513.60 g/mol
LogP2.84
Rot. Bonds4

About 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2H-pyrrol-5-yl)benzamide

3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2H-pyrrol-5-yl)benzamide (PubChem CID 58279480) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2H-pyrrol-5-yl)benzamide.

Molecular Properties

Compound Name3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2H-pyrrol-5-yl)benzamide
PubChem CID58279480
Molecular FormulaC28H31N7O3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Name3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2H-pyrrol-5-yl)benzamide
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(C(=O)NC4=NCC=C4)c3)nc2n1
InChIInChI=1S/C28H31N7O3/c1-18-16-37-13-11-34(18)26-22-8-9-23(30-25(22)32-28(33-26)35-12-14-38-17-19(35)2)20-5-3-6-21(15-20)27(36)31-24-7-4-10-29-24/h3-9,15,18-19H,10-14,16-17H2,1-2H3,(H,29,31,36)/t18-,19-/m0/s1
InChIKeyAEKDJAUSYYXDDQ-OALUTQOASA-N
XLogP2.84
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-[2,4-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-(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-(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
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
N-[4-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]acetamide
CID 66673423
3-[2-chloro-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-cyclopropylbenzamide
CID 155131278
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-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 57441979
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2H-pyrrol-5-yl)benzamide?
The IUPAC name of 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2H-pyrrol-5-yl)benzamide (CID 58279480) is 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2H-pyrrol-5-yl)benzamide.
What is the SMILES notation for 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2H-pyrrol-5-yl)benzamide?
The canonical SMILES for 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2H-pyrrol-5-yl)benzamide is C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(C(=O)NC4=NCC=C4)c3)nc2n1.
What is the InChIKey of 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2H-pyrrol-5-yl)benzamide?
The InChIKey is AEKDJAUSYYXDDQ-OALUTQOASA-N. The full InChI is InChI=1S/C28H31N7O3/c1-18-16-37-13-11-34(18)26-22-8-9-23(30-25(22)32-28(33-26)35-12-14-38-17-19(35)2)20-5-3-6-21(15-20)27(36)31-24-7-4-10-29-24/h3-9,15,18-19H,10-14,16-17H2,1-2H3,(H,29,31,36)/t18-,19-/m0/s1.
What are the key properties of 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2H-pyrrol-5-yl)benzamide?
3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2H-pyrrol-5-yl)benzamide has a molecular weight of 513.60 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2H-pyrrol-5-yl)benzamide is sourced from PubChem (CID 58279480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).