2-amino-4-[[4-[[5-cyano-4-(3,3-dimethylbutan-2-ylamino)pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]amino]pyrimidine-5-carboxamide

C22H34N10O — CID 134417380

About 2-amino-4-[[4-[[5-cyano-4-(3,3-dimethylbutan-2-ylamino)pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]amino]pyrimidine-5-carboxamide

2-amino-4-[[4-[[5-cyano-4-(3,3-dimethylbutan-2-ylamino)pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]amino]pyrimidine-5-carboxamide (PubChem CID 134417380) has the molecular formula C22H34N10O and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-amino-4-[[4-[[5-cyano-4-(3,3-dimethylbutan-2-ylamino)pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-amino-4-[[4-[[5-cyano-4-(3,3-dimethylbutan-2-ylamino)pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]amino]pyrimidine-5-carboxamide
• PubChem CID: 134417380
• Molecular Formula: C22H34N10O
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.29
• IUPAC Name: 2-amino-4-[[4-[[5-cyano-4-(3,3-dimethylbutan-2-ylamino)pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]amino]pyrimidine-5-carboxamide
• SMILES: CC(Nc1nc(NCC(C)(C)C(C)Nc2nc(N)ncc2C(N)=O)ncc1C#N)C(C)(C)C
• InChI: InChI=1S/C22H34N10O/c1-12(21(3,4)5)29-17-14(8-23)9-27-20(32-17)28-11-22(6,7)13(2)30-18-15(16(24)33)10-26-19(25)31-18/h9-10,12-13H,11H2,1-7H3,(H2,24,33)(H3,25,26,30,31)(H2,27,28,29,32)
• InChIKey: SBBRTJUVRANHJT-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 180.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[4-[[5-cyano-4-(3,3-dimethylbutan-2-ylamino)pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 2-amino-4-[[4-[[5-cyano-4-(3,3-dimethylbutan-2-ylamino)pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]amino]pyrimidine-5-carboxamide (CID 134417380) is 2-amino-4-[[4-[[5-cyano-4-(3,3-dimethylbutan-2-ylamino)pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-amino-4-[[4-[[5-cyano-4-(3,3-dimethylbutan-2-ylamino)pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-amino-4-[[4-[[5-cyano-4-(3,3-dimethylbutan-2-ylamino)pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]amino]pyrimidine-5-carboxamide is CC(Nc1nc(NCC(C)(C)C(C)Nc2nc(N)ncc2C(N)=O)ncc1C#N)C(C)(C)C.

What is the InChIKey of 2-amino-4-[[4-[[5-cyano-4-(3,3-dimethylbutan-2-ylamino)pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]amino]pyrimidine-5-carboxamide?

The InChIKey is SBBRTJUVRANHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N10O/c1-12(21(3,4)5)29-17-14(8-23)9-27-20(32-17)28-11-22(6,7)13(2)30-18-15(16(24)33)10-26-19(25)31-18/h9-10,12-13H,11H2,1-7H3,(H2,24,33)(H3,25,26,30,31)(H2,27,28,29,32).

What are the key properties of 2-amino-4-[[4-[[5-cyano-4-(3,3-dimethylbutan-2-ylamino)pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]amino]pyrimidine-5-carboxamide?

2-amino-4-[[4-[[5-cyano-4-(3,3-dimethylbutan-2-ylamino)pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 2.60, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[4-[[5-cyano-4-(3,3-dimethylbutan-2-ylamino)pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 134417380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).