tert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate

C28H37N7O3 — CID 71123034

IUPACtert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2[nH]c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)cc2N)CC1
InChIInChI=1S/C28H37N7O3/c1-28(2,3)38-27(36)35-12-10-34(11-13-35)26-23(29)19-24(32-26)20-8-9-30-25(18-20)31-21-4-6-22(7-5-21)33-14-16-37-17-15-33/h4-9,18-19,32H,10-17,29H2,1-3H3,(H,30,31)
InChIKeyUXRWGVQTYUORNS-UHFFFAOYSA-N
MW519.65 g/mol
LogP4.30
Rot. Bonds5

About tert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate (PubChem CID 71123034) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate
PubChem CID71123034
Molecular FormulaC28H37N7O3
Molecular Weight519.65 g/mol
Exact Mass519.30
IUPAC Nametert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2[nH]c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)cc2N)CC1
InChIInChI=1S/C28H37N7O3/c1-28(2,3)38-27(36)35-12-10-34(11-13-35)26-23(29)19-24(32-26)20-8-9-30-25(18-20)31-21-4-6-22(7-5-21)33-14-16-37-17-15-33/h4-9,18-19,32H,10-17,29H2,1-3H3,(H,30,31)
InChIKeyUXRWGVQTYUORNS-UHFFFAOYSA-N
XLogP4.30
TPSA111.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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tert-butyl 4-[4-(2-chloro-6-morpholin-4-yl-4-pyridinyl)phenyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate (CID 71123034) is tert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2[nH]c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)cc2N)CC1.
What is the InChIKey of tert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate?
The InChIKey is UXRWGVQTYUORNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-28(2,3)38-27(36)35-12-10-34(11-13-35)26-23(29)19-24(32-26)20-8-9-30-25(18-20)31-21-4-6-22(7-5-21)33-14-16-37-17-15-33/h4-9,18-19,32H,10-17,29H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate has a molecular weight of 519.65 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 71123034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).