4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-methyl-2,6-diazaspiro[3.3]heptane

C49H58Cl2N16O5S — CID 157441776

About 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-methyl-2,6-diazaspiro[3.3]heptane

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-methyl-2,6-diazaspiro[3.3]heptane (PubChem CID 157441776) has the molecular formula C49H58Cl2N16O5S and a molecular weight of 1054.08 g/mol. Its IUPAC name is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-methyl-2,6-diazaspiro[3.3]heptane.

Molecular Properties

• Compound Name: 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-methyl-2,6-diazaspiro[3.3]heptane
• PubChem CID: 157441776
• Molecular Formula: C49H58Cl2N16O5S
• Molecular Weight: 1054.08 g/mol
• Exact Mass: 1052.39
• IUPAC Name: 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-methyl-2,6-diazaspiro[3.3]heptane
• SMILES: CN1CC2(C1)CN(c1ncc(C(=O)NCc3ncccn3)c(NCc3ccc(CO)c(Cl)c3)n1)C2.CN1CC2(CNC2)C1.CS(=O)c1ncc(C(=O)NCc2ncccn2)c(NCc2ccc(CO)c(Cl)c2)n1
• InChI: InChI=1S/C24H27ClN8O2.C19H19ClN6O3S.C6H12N2/c1-32-12-24(13-32)14-33(15-24)23-30-9-18(22(35)29-10-20-26-5-2-6-27-20)21(31-23)28-8-16-3-4-17(11-34)19(25)7-16;1-30(29)19-25-9-14(18(28)24-10-16-21-5-2-6-22-16)17(26-19)23-8-12-3-4-13(11-27)15(20)7-12;1-8-4-6(5-8)2-7-3-6/h2-7,9,34H,8,10-15H2,1H3,(H,29,35)(H,28,30,31);2-7,9,27H,8,10-11H2,1H3,(H,24,28)(H,23,25,26);7H,2-5H2,1H3
• InChIKey: BRTIUXBZOCTLOQ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 264.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.08
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-methyl-2,6-diazaspiro[3.3]heptane?

The IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-methyl-2,6-diazaspiro[3.3]heptane (CID 157441776) is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-methyl-2,6-diazaspiro[3.3]heptane.

What is the SMILES notation for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-methyl-2,6-diazaspiro[3.3]heptane?

The canonical SMILES for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-methyl-2,6-diazaspiro[3.3]heptane is CN1CC2(C1)CN(c1ncc(C(=O)NCc3ncccn3)c(NCc3ccc(CO)c(Cl)c3)n1)C2.CN1CC2(CNC2)C1.CS(=O)c1ncc(C(=O)NCc2ncccn2)c(NCc2ccc(CO)c(Cl)c2)n1.

What is the InChIKey of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-methyl-2,6-diazaspiro[3.3]heptane?

The InChIKey is BRTIUXBZOCTLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8O2.C19H19ClN6O3S.C6H12N2/c1-32-12-24(13-32)14-33(15-24)23-30-9-18(22(35)29-10-20-26-5-2-6-27-20)21(31-23)28-8-16-3-4-17(11-34)19(25)7-16;1-30(29)19-25-9-14(18(28)24-10-16-21-5-2-6-22-16)17(26-19)23-8-12-3-4-13(11-27)15(20)7-12;1-8-4-6(5-8)2-7-3-6/h2-7,9,34H,8,10-15H2,1H3,(H,29,35)(H,28,30,31);2-7,9,27H,8,10-11H2,1H3,(H,24,28)(H,23,25,26);7H,2-5H2,1H3.

What are the key properties of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-methyl-2,6-diazaspiro[3.3]heptane?

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-methyl-2,6-diazaspiro[3.3]heptane has a molecular weight of 1054.08 g/mol, XLogP of 2.92, 16 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-methyl-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 157441776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).