tert-butyl (3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C29H37N11O3S — CID 163232631

About tert-butyl (3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 163232631) has the molecular formula C29H37N11O3S and a molecular weight of 619.76 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 163232631
• Molecular Formula: C29H37N11O3S
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.28
• IUPAC Name: tert-butyl (3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](Nc2nc(CN3CCOCC3)cc(Nc3ncc(-c4nnn(-c5ccccc5)n4)s3)n2)C1
• InChI: InChI=1S/C29H37N11O3S/c1-29(2,3)43-28(41)39-11-7-8-20(19-39)31-26-32-21(18-38-12-14-42-15-13-38)16-24(33-26)34-27-30-17-23(44-27)25-35-37-40(36-25)22-9-5-4-6-10-22/h4-6,9-10,16-17,20H,7-8,11-15,18-19H2,1-3H3,(H2,30,31,32,33,34)/t20-/m0/s1
• InChIKey: PCZXHJMIJYMOEO-FQEVSTJZSA-N
• XLogP: 3.96
• TPSA: 148.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 163232631) is tert-butyl (3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2nc(CN3CCOCC3)cc(Nc3ncc(-c4nnn(-c5ccccc5)n4)s3)n2)C1.

What is the InChIKey of tert-butyl (3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is PCZXHJMIJYMOEO-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H37N11O3S/c1-29(2,3)43-28(41)39-11-7-8-20(19-39)31-26-32-21(18-38-12-14-42-15-13-38)16-24(33-26)34-27-30-17-23(44-27)25-35-37-40(36-25)22-9-5-4-6-10-22/h4-6,9-10,16-17,20H,7-8,11-15,18-19H2,1-3H3,(H2,30,31,32,33,34)/t20-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 619.76 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 163232631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).