tert-butyl 4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

C28H33ClN8O2 — CID 129261395

IUPACtert-butyl 4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCc1cc(-c2ccc3[nH]c(Nc4cc(C(C)N5CCN(C(=O)OC(C)(C)C)CC5)ccn4)nc3c2Cl)ncn1
InChIInChI=1S/C28H33ClN8O2/c1-17-14-22(32-16-31-17)20-6-7-21-25(24(20)29)35-26(33-21)34-23-15-19(8-9-30-23)18(2)36-10-12-37(13-11-36)27(38)39-28(3,4)5/h6-9,14-16,18H,10-13H2,1-5H3,(H2,30,33,34,35)
InChIKeyRIMXPOXQPDOGOG-UHFFFAOYSA-N
MW549.08 g/mol
LogP5.73
Rot. Bonds5

About tert-butyl 4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 129261395) has the molecular formula C28H33ClN8O2 and a molecular weight of 549.08 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
PubChem CID129261395
Molecular FormulaC28H33ClN8O2
Molecular Weight549.08 g/mol
Exact Mass548.24
IUPAC Nametert-butyl 4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCc1cc(-c2ccc3[nH]c(Nc4cc(C(C)N5CCN(C(=O)OC(C)(C)C)CC5)ccn4)nc3c2Cl)ncn1
InChIInChI=1S/C28H33ClN8O2/c1-17-14-22(32-16-31-17)20-6-7-21-25(24(20)29)35-26(33-21)34-23-15-19(8-9-30-23)18(2)36-10-12-37(13-11-36)27(38)39-28(3,4)5/h6-9,14-16,18H,10-13H2,1-5H3,(H2,30,33,34,35)
InChIKeyRIMXPOXQPDOGOG-UHFFFAOYSA-N
XLogP5.73
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.08
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 129261395) is tert-butyl 4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is Cc1cc(-c2ccc3[nH]c(Nc4cc(C(C)N5CCN(C(=O)OC(C)(C)C)CC5)ccn4)nc3c2Cl)ncn1.
What is the InChIKey of tert-butyl 4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The InChIKey is RIMXPOXQPDOGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN8O2/c1-17-14-22(32-16-31-17)20-6-7-21-25(24(20)29)35-26(33-21)34-23-15-19(8-9-30-23)18(2)36-10-12-37(13-11-36)27(38)39-28(3,4)5/h6-9,14-16,18H,10-13H2,1-5H3,(H2,30,33,34,35).
What are the key properties of tert-butyl 4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 549.08 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 129261395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).