(3S)-4-[7-(2-chloro-3-fluoro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine

C22H24ClFN6O2 — CID 57441865

IUPAC(3S)-4-[7-(2-chloro-3-fluoro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=C(C(=NC=C4)Cl)F)N5CCOC[C@@H]5C
InChIInChI=1S/C22H24ClFN6O2/c1-13-11-31-9-7-29(13)21-16-3-4-17(15-5-6-25-19(23)18(15)24)26-20(16)27-22(28-21)30-8-10-32-12-14(30)2/h3-6,13-14H,7-12H2,1-2H3/t13-,14-/m0/s1
InChIKeySKICFUVJROLKLW-KBPBESRZSA-N
MW458.90 g/mol
LogP3.50
Rot. Bonds3

About (3S)-4-[7-(2-chloro-3-fluoro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine

(3S)-4-[7-(2-chloro-3-fluoro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 57441865) has the molecular formula C22H24ClFN6O2 and a molecular weight of 458.90 g/mol. Its IUPAC name is (3S)-4-[7-(2-chloro-3-fluoro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[7-(2-chloro-3-fluoro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID57441865
Molecular FormulaC22H24ClFN6O2
Molecular Weight458.90 g/mol
Exact Mass458.16
IUPAC Name(3S)-4-[7-(2-chloro-3-fluoro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=C(C(=NC=C4)Cl)F)N5CCOC[C@@H]5C
InChIInChI=1S/C22H24ClFN6O2/c1-13-11-31-9-7-29(13)21-16-3-4-17(15-5-6-25-19(23)18(15)24)26-20(16)27-22(28-21)30-8-10-32-12-14(30)2/h3-6,13-14H,7-12H2,1-2H3/t13-,14-/m0/s1
InChIKeySKICFUVJROLKLW-KBPBESRZSA-N
XLogP3.50
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity637

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3S)-4-[7-(2-chloro-3-fluoro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine with MolForge

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Launch Full Analysis

Related Compounds

5-(2,3-Dimethyl-cyclohexyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381850
7-(6-Morpholin-4-yl-pyridin-3-yl)-5-(tetrahydro-pyran-4-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381587
5-Cyclopentyl-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381588
5-(2,5-Dichloro-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381594
5-Cyclohexyl-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381604
5-(2,3-Dichloro-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381607
7-(6-Morpholin-4-yl-pyridin-3-yl)-5-pyridin-3-yl-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381672
5-(3-Chloro-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381673
(2S,6R)-2,6-dimethyl-4-(4-morpholin-4-yl-7-phenylpyrido[2,3-d]pyrimidin-2-yl)morpholine
CID 46882231
(2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-phenylpyrido[2,3-d]pyrimidin-2-yl]morpholine
CID 57441855
(2S,6R)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-phenylpteridin-2-yl]morpholine
CID 57442001
4-Chloro-5-(2,6-di-4-morpholinyl-4-pyrimidinyl)-2-pyridinamine
CID 59507602

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-(2-chloro-3-fluoro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[7-(2-chloro-3-fluoro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (CID 57441865) is (3S)-4-[7-(2-chloro-3-fluoro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[7-(2-chloro-3-fluoro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[7-(2-chloro-3-fluoro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is C[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=C(C(=NC=C4)Cl)F)N5CCOC[C@@H]5C.
What is the InChIKey of (3S)-4-[7-(2-chloro-3-fluoro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is SKICFUVJROLKLW-KBPBESRZSA-N. The full InChI is InChI=1S/C22H24ClFN6O2/c1-13-11-31-9-7-29(13)21-16-3-4-17(15-5-6-25-19(23)18(15)24)26-20(16)27-22(28-21)30-8-10-32-12-14(30)2/h3-6,13-14H,7-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (3S)-4-[7-(2-chloro-3-fluoro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
(3S)-4-[7-(2-chloro-3-fluoro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 458.90 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[7-(2-chloro-3-fluoro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 57441865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).