tert-butyl 4-[6-(2-aminoethylamino)-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate

C25H34ClN7O4 — CID 140914421

IUPACtert-butyl 4-[6-(2-aminoethylamino)-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCOc1cc(CO)c(-c2cn3cc(NCCN)c(N4CCN(C(=O)OC(C)(C)C)CC4)nc3n2)cc1Cl
InChIInChI=1S/C25H34ClN7O4/c1-25(2,3)37-24(35)32-9-7-31(8-10-32)22-20(28-6-5-27)14-33-13-19(29-23(33)30-22)17-12-18(26)21(36-4)11-16(17)15-34/h11-14,28,34H,5-10,15,27H2,1-4H3
InChIKeyBNYIYWWGKNFPGU-UHFFFAOYSA-N
MW532.05 g/mol
LogP2.98
Rot. Bonds7

About tert-butyl 4-[6-(2-aminoethylamino)-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[6-(2-aminoethylamino)-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate (PubChem CID 140914421) has the molecular formula C25H34ClN7O4 and a molecular weight of 532.05 g/mol. Its IUPAC name is tert-butyl 4-[6-(2-aminoethylamino)-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2-aminoethylamino)-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate
PubChem CID140914421
Molecular FormulaC25H34ClN7O4
Molecular Weight532.05 g/mol
Exact Mass531.24
IUPAC Nametert-butyl 4-[6-(2-aminoethylamino)-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCOc1cc(CO)c(-c2cn3cc(NCCN)c(N4CCN(C(=O)OC(C)(C)C)CC4)nc3n2)cc1Cl
InChIInChI=1S/C25H34ClN7O4/c1-25(2,3)37-24(35)32-9-7-31(8-10-32)22-20(28-6-5-27)14-33-13-19(29-23(33)30-22)17-12-18(26)21(36-4)11-16(17)15-34/h11-14,28,34H,5-10,15,27H2,1-4H3
InChIKeyBNYIYWWGKNFPGU-UHFFFAOYSA-N
XLogP2.98
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.05
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2-aminoethylamino)-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2-aminoethylamino)-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate (CID 140914421) is tert-butyl 4-[6-(2-aminoethylamino)-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2-aminoethylamino)-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2-aminoethylamino)-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate is COc1cc(CO)c(-c2cn3cc(NCCN)c(N4CCN(C(=O)OC(C)(C)C)CC4)nc3n2)cc1Cl.
What is the InChIKey of tert-butyl 4-[6-(2-aminoethylamino)-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The InChIKey is BNYIYWWGKNFPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN7O4/c1-25(2,3)37-24(35)32-9-7-31(8-10-32)22-20(28-6-5-27)14-33-13-19(29-23(33)30-22)17-12-18(26)21(36-4)11-16(17)15-34/h11-14,28,34H,5-10,15,27H2,1-4H3.
What are the key properties of tert-butyl 4-[6-(2-aminoethylamino)-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-(2-aminoethylamino)-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate has a molecular weight of 532.05 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2-aminoethylamino)-2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 140914421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).