(2S)-2-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]propan-1-ol;4-(2,6-dichloropyrimidin-4-yl)morpholine;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide

C44H62Cl3N13O6 — CID 158427330

About (2S)-2-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]propan-1-ol;4-(2,6-dichloropyrimidin-4-yl)morpholine;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide

(2S)-2-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]propan-1-ol;4-(2,6-dichloropyrimidin-4-yl)morpholine;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide (PubChem CID 158427330) has the molecular formula C44H62Cl3N13O6 and a molecular weight of 975.42 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]propan-1-ol;4-(2,6-dichloropyrimidin-4-yl)morpholine;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]propan-1-ol;4-(2,6-dichloropyrimidin-4-yl)morpholine;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide
• PubChem CID: 158427330
• Molecular Formula: C44H62Cl3N13O6
• Molecular Weight: 975.42 g/mol
• Exact Mass: 973.40
• IUPAC Name: (2S)-2-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]propan-1-ol;4-(2,6-dichloropyrimidin-4-yl)morpholine;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide
• SMILES: CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N4CCOCC4)nc(N[C@@H](C)CO)n3)c2)C1.C[C@@H](CO)Nc1nc(Cl)cc(N2CCOCC2)n1.Clc1cc(N2CCOCC2)nc(Cl)n1
• InChI: InChI=1S/C25H36N6O3.C11H17ClN4O2.C8H9Cl2N3O/c1-4-19-7-8-31(15-19)25(33)27-20-6-5-17(2)21(13-20)22-14-23(30-9-11-34-12-10-30)29-24(28-22)26-18(3)16-32;1-8(7-17)13-11-14-9(12)6-10(15-11)16-2-4-18-5-3-16;9-6-5-7(12-8(10)11-6)13-1-3-14-4-2-13/h5-6,13-14,18-19,32H,4,7-12,15-16H2,1-3H3,(H,27,33)(H,26,28,29);6,8,17H,2-5,7H2,1H3,(H,13,14,15);5H,1-4H2/t18-,19+;8-;/m00./s1
• InChIKey: HBFIYCRFMQCQGO-ADICQDIBSA-N
• XLogP: 5.72
• TPSA: 211.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.42
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]propan-1-ol;4-(2,6-dichloropyrimidin-4-yl)morpholine;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide?

The IUPAC name of (2S)-2-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]propan-1-ol;4-(2,6-dichloropyrimidin-4-yl)morpholine;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide (CID 158427330) is (2S)-2-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]propan-1-ol;4-(2,6-dichloropyrimidin-4-yl)morpholine;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for (2S)-2-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]propan-1-ol;4-(2,6-dichloropyrimidin-4-yl)morpholine;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide?

The canonical SMILES for (2S)-2-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]propan-1-ol;4-(2,6-dichloropyrimidin-4-yl)morpholine;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide is CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N4CCOCC4)nc(N[C@@H](C)CO)n3)c2)C1.C[C@@H](CO)Nc1nc(Cl)cc(N2CCOCC2)n1.Clc1cc(N2CCOCC2)nc(Cl)n1.

What is the InChIKey of (2S)-2-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]propan-1-ol;4-(2,6-dichloropyrimidin-4-yl)morpholine;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide?

The InChIKey is HBFIYCRFMQCQGO-ADICQDIBSA-N. The full InChI is InChI=1S/C25H36N6O3.C11H17ClN4O2.C8H9Cl2N3O/c1-4-19-7-8-31(15-19)25(33)27-20-6-5-17(2)21(13-20)22-14-23(30-9-11-34-12-10-30)29-24(28-22)26-18(3)16-32;1-8(7-17)13-11-14-9(12)6-10(15-11)16-2-4-18-5-3-16;9-6-5-7(12-8(10)11-6)13-1-3-14-4-2-13/h5-6,13-14,18-19,32H,4,7-12,15-16H2,1-3H3,(H,27,33)(H,26,28,29);6,8,17H,2-5,7H2,1H3,(H,13,14,15);5H,1-4H2/t18-,19+;8-;/m00./s1.

What are the key properties of (2S)-2-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]propan-1-ol;4-(2,6-dichloropyrimidin-4-yl)morpholine;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide?

(2S)-2-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]propan-1-ol;4-(2,6-dichloropyrimidin-4-yl)morpholine;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide has a molecular weight of 975.42 g/mol, XLogP of 5.72, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]propan-1-ol;4-(2,6-dichloropyrimidin-4-yl)morpholine;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 158427330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).