tert-butyl piperazine-1-carboxylate;tert-butyl 4-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine

C30H43ClN10O4 — CID 158571726

About tert-butyl piperazine-1-carboxylate;tert-butyl 4-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine

tert-butyl piperazine-1-carboxylate;tert-butyl 4-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine (PubChem CID 158571726) has the molecular formula C30H43ClN10O4 and a molecular weight of 643.19 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;tert-butyl 4-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: tert-butyl piperazine-1-carboxylate;tert-butyl 4-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine
• PubChem CID: 158571726
• Molecular Formula: C30H43ClN10O4
• Molecular Weight: 643.19 g/mol
• Exact Mass: 642.32
• IUPAC Name: tert-butyl piperazine-1-carboxylate;tert-butyl 4-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ncc3[nH]ccc3n2)CC1.CC(C)(C)OC(=O)N1CCNCC1.Clc1ncc2[nH]ccc2n1
• InChI: InChI=1S/C15H21N5O2.C9H18N2O2.C6H4ClN3/c1-15(2,3)22-14(21)20-8-6-19(7-9-20)13-17-10-12-11(18-13)4-5-16-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-6-9-3-5-4(10-6)1-2-8-5/h4-5,10,16H,6-9H2,1-3H3;10H,4-7H2,1-3H3;1-3,8H
• InChIKey: HSDWCRHIUWIZOA-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 157.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.19
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine?

The IUPAC name of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine (CID 158571726) is tert-butyl piperazine-1-carboxylate;tert-butyl 4-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine.

What is the SMILES notation for tert-butyl piperazine-1-carboxylate;tert-butyl 4-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine?

The canonical SMILES for tert-butyl piperazine-1-carboxylate;tert-butyl 4-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine is CC(C)(C)OC(=O)N1CCN(c2ncc3[nH]ccc3n2)CC1.CC(C)(C)OC(=O)N1CCNCC1.Clc1ncc2[nH]ccc2n1.

What is the InChIKey of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine?

The InChIKey is HSDWCRHIUWIZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2.C9H18N2O2.C6H4ClN3/c1-15(2,3)22-14(21)20-8-6-19(7-9-20)13-17-10-12-11(18-13)4-5-16-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-6-9-3-5-4(10-6)1-2-8-5/h4-5,10,16H,6-9H2,1-3H3;10H,4-7H2,1-3H3;1-3,8H.

What are the key properties of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine?

tert-butyl piperazine-1-carboxylate;tert-butyl 4-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine has a molecular weight of 643.19 g/mol, XLogP of 4.45, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl piperazine-1-carboxylate;tert-butyl 4-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazine-1-carboxylate;2-chloro-5H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 158571726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).