(3S)-4-[7-(1H-indol-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine

C25H28N6O2 — CID 57441883

IUPAC(3S)-4-[7-(1H-indol-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc4[nH]ccc4c3)nc2n1
InChIInChI=1S/C25H28N6O2/c1-16-14-32-11-9-30(16)24-20-4-6-22(18-3-5-21-19(13-18)7-8-26-21)27-23(20)28-25(29-24)31-10-12-33-15-17(31)2/h3-8,13,16-17,26H,9-12,14-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyIDWMXJJHQVLJMU-IRXDYDNUSA-N
MW444.54 g/mol
LogP3.62
Rot. Bonds3

About (3S)-4-[7-(1H-indol-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine

(3S)-4-[7-(1H-indol-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 57441883) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is (3S)-4-[7-(1H-indol-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[7-(1H-indol-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID57441883
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name(3S)-4-[7-(1H-indol-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc4[nH]ccc4c3)nc2n1
InChIInChI=1S/C25H28N6O2/c1-16-14-32-11-9-30(16)24-20-4-6-22(18-3-5-21-19(13-18)7-8-26-21)27-23(20)28-25(29-24)31-10-12-33-15-17(31)2/h3-8,13,16-17,26H,9-12,14-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyIDWMXJJHQVLJMU-IRXDYDNUSA-N
XLogP3.62
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-(1H-indol-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[7-(1H-indol-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (CID 57441883) is (3S)-4-[7-(1H-indol-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[7-(1H-indol-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[7-(1H-indol-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc4[nH]ccc4c3)nc2n1.
What is the InChIKey of (3S)-4-[7-(1H-indol-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is IDWMXJJHQVLJMU-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-16-14-32-11-9-30(16)24-20-4-6-22(18-3-5-21-19(13-18)7-8-26-21)27-23(20)28-25(29-24)31-10-12-33-15-17(31)2/h3-8,13,16-17,26H,9-12,14-15H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (3S)-4-[7-(1H-indol-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
(3S)-4-[7-(1H-indol-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 444.54 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[7-(1H-indol-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 57441883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).