tert-butyl N-[(3S)-1-[5-carbamoyl-4-[(2-piperidin-1-yl-6-propan-2-yl-4-pyridinyl)amino]pyrimidin-2-yl]piperidin-3-yl]carbamate

C28H42N8O3 — CID 155682294

About tert-butyl N-[(3S)-1-[5-carbamoyl-4-[(2-piperidin-1-yl-6-propan-2-yl-4-pyridinyl)amino]pyrimidin-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[5-carbamoyl-4-[(2-piperidin-1-yl-6-propan-2-yl-4-pyridinyl)amino]pyrimidin-2-yl]piperidin-3-yl]carbamate (PubChem CID 155682294) has the molecular formula C28H42N8O3 and a molecular weight of 538.70 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[5-carbamoyl-4-[(2-piperidin-1-yl-6-propan-2-yl-4-pyridinyl)amino]pyrimidin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[5-carbamoyl-4-[(2-piperidin-1-yl-6-propan-2-yl-4-pyridinyl)amino]pyrimidin-2-yl]piperidin-3-yl]carbamate
• PubChem CID: 155682294
• Molecular Formula: C28H42N8O3
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.34
• IUPAC Name: tert-butyl N-[(3S)-1-[5-carbamoyl-4-[(2-piperidin-1-yl-6-propan-2-yl-4-pyridinyl)amino]pyrimidin-2-yl]piperidin-3-yl]carbamate
• SMILES: CC(C)c1cc(Nc2nc(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)ncc2C(N)=O)cc(N2CCCCC2)n1
• InChI: InChI=1S/C28H42N8O3/c1-18(2)22-14-20(15-23(33-22)35-11-7-6-8-12-35)31-25-21(24(29)37)16-30-26(34-25)36-13-9-10-19(17-36)32-27(38)39-28(3,4)5/h14-16,18-19H,6-13,17H2,1-5H3,(H2,29,37)(H,32,38)(H,30,31,33,34)/t19-/m0/s1
• InChIKey: NNNAHMDPPFPZII-IBGZPJMESA-N
• XLogP: 4.32
• TPSA: 138.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[5-carbamoyl-4-[(2-piperidin-1-yl-6-propan-2-yl-4-pyridinyl)amino]pyrimidin-2-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[5-carbamoyl-4-[(2-piperidin-1-yl-6-propan-2-yl-4-pyridinyl)amino]pyrimidin-2-yl]piperidin-3-yl]carbamate (CID 155682294) is tert-butyl N-[(3S)-1-[5-carbamoyl-4-[(2-piperidin-1-yl-6-propan-2-yl-4-pyridinyl)amino]pyrimidin-2-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[5-carbamoyl-4-[(2-piperidin-1-yl-6-propan-2-yl-4-pyridinyl)amino]pyrimidin-2-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[5-carbamoyl-4-[(2-piperidin-1-yl-6-propan-2-yl-4-pyridinyl)amino]pyrimidin-2-yl]piperidin-3-yl]carbamate is CC(C)c1cc(Nc2nc(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)ncc2C(N)=O)cc(N2CCCCC2)n1.

What is the InChIKey of tert-butyl N-[(3S)-1-[5-carbamoyl-4-[(2-piperidin-1-yl-6-propan-2-yl-4-pyridinyl)amino]pyrimidin-2-yl]piperidin-3-yl]carbamate?

The InChIKey is NNNAHMDPPFPZII-IBGZPJMESA-N. The full InChI is InChI=1S/C28H42N8O3/c1-18(2)22-14-20(15-23(33-22)35-11-7-6-8-12-35)31-25-21(24(29)37)16-30-26(34-25)36-13-9-10-19(17-36)32-27(38)39-28(3,4)5/h14-16,18-19H,6-13,17H2,1-5H3,(H2,29,37)(H,32,38)(H,30,31,33,34)/t19-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[5-carbamoyl-4-[(2-piperidin-1-yl-6-propan-2-yl-4-pyridinyl)amino]pyrimidin-2-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[5-carbamoyl-4-[(2-piperidin-1-yl-6-propan-2-yl-4-pyridinyl)amino]pyrimidin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 538.70 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[5-carbamoyl-4-[(2-piperidin-1-yl-6-propan-2-yl-4-pyridinyl)amino]pyrimidin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 155682294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).