2-chloro-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide;4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide

C28H44ClN9O4 — CID 158793535

About 2-chloro-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide;4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide

2-chloro-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide;4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide (PubChem CID 158793535) has the molecular formula C28H44ClN9O4 and a molecular weight of 609.19 g/mol. Its IUPAC name is 2-chloro-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide;4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide;4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide
• PubChem CID: 158793535
• Molecular Formula: C28H44ClN9O4
• Molecular Weight: 609.19 g/mol
• Exact Mass: 608.34
• IUPAC Name: 2-chloro-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide;4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide
• SMILES: C[C@@H]1CC[C@@H](Nc2nc(Cl)ncc2C(N)=O)C[C@H]1O.[2H]C([2H])([2H])C(C)(C)Nc1ncc(C(N)=O)c(N[C@@H]2CC[C@@H](C)[C@H](O)C2)n1
• InChI: InChI=1S/C16H27N5O2.C12H17ClN4O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4;1-6-2-3-7(4-9(6)18)16-11-8(10(14)19)5-15-12(13)17-11/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21);5-7,9,18H,2-4H2,1H3,(H2,14,19)(H,15,16,17)/t9-,10-,12-;6-,7-,9-/m11/s1/i2D3
• InChIKey: ISOQAQNKAFYYSZ-AYNMKSEASA-N
• XLogP: 2.94
• TPSA: 214.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.19
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide;4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide?

The IUPAC name of 2-chloro-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide;4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide (CID 158793535) is 2-chloro-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide;4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-chloro-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide;4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-chloro-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide;4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide is C[C@@H]1CC[C@@H](Nc2nc(Cl)ncc2C(N)=O)C[C@H]1O.[2H]C([2H])([2H])C(C)(C)Nc1ncc(C(N)=O)c(N[C@@H]2CC[C@@H](C)[C@H](O)C2)n1.

What is the InChIKey of 2-chloro-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide;4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide?

The InChIKey is ISOQAQNKAFYYSZ-AYNMKSEASA-N. The full InChI is InChI=1S/C16H27N5O2.C12H17ClN4O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4;1-6-2-3-7(4-9(6)18)16-11-8(10(14)19)5-15-12(13)17-11/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21);5-7,9,18H,2-4H2,1H3,(H2,14,19)(H,15,16,17)/t9-,10-,12-;6-,7-,9-/m11/s1/i2D3;.

What are the key properties of 2-chloro-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide;4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide?

2-chloro-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide;4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 609.19 g/mol, XLogP of 2.94, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide;4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 158793535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).