tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate

C28H36ClN7O3 — CID 129292911

IUPACtert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)N[C@H]2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1
InChIInChI=1S/C28H36ClN7O3/c1-28(2,3)39-27(38)36-13-11-35(12-14-36)26(37)33-19-8-6-7-18(15-19)32-25-31-17-22(29)24(34-25)21-16-30-23-10-5-4-9-20(21)23/h4-5,9-10,16-19,30H,6-8,11-15H2,1-3H3,(H,33,37)(H,31,32,34)/t18?,19-/m0/s1
InChIKeyHVAGADBWUZCHLJ-GGYWPGCISA-N
MW554.10 g/mol
LogP5.26
Rot. Bonds4

About tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate

tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 129292911) has the molecular formula C28H36ClN7O3 and a molecular weight of 554.10 g/mol. Its IUPAC name is tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
PubChem CID129292911
Molecular FormulaC28H36ClN7O3
Molecular Weight554.10 g/mol
Exact Mass553.26
IUPAC Nametert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)N[C@H]2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1
InChIInChI=1S/C28H36ClN7O3/c1-28(2,3)39-27(38)36-13-11-35(12-14-36)26(37)33-19-8-6-7-18(15-19)32-25-31-17-22(29)24(34-25)21-16-30-23-10-5-4-9-20(21)23/h4-5,9-10,16-19,30H,6-8,11-15H2,1-3H3,(H,33,37)(H,31,32,34)/t18?,19-/m0/s1
InChIKeyHVAGADBWUZCHLJ-GGYWPGCISA-N
XLogP5.26
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.10
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 123890157
tert-butyl (2S)-2-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 129279056
[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 118417945
tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 169103367
(3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide
CID 144940843
cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 118426018
(2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 129279073
tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate;N-[4-[2-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]prop-2-enamide
CID 159681966
1-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]piperidin-1-yl]prop-2-en-1-one
CID 129279037
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide
CID 140941069
(3R)-N-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide
CID 129306125
1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 129306581

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate (CID 129292911) is tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)N[C@H]2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1.
What is the InChIKey of tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is HVAGADBWUZCHLJ-GGYWPGCISA-N. The full InChI is InChI=1S/C28H36ClN7O3/c1-28(2,3)39-27(38)36-13-11-35(12-14-36)26(37)33-19-8-6-7-18(15-19)32-25-31-17-22(29)24(34-25)21-16-30-23-10-5-4-9-20(21)23/h4-5,9-10,16-19,30H,6-8,11-15H2,1-3H3,(H,33,37)(H,31,32,34)/t18?,19-/m0/s1.
What are the key properties of tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 554.10 g/mol, XLogP of 5.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 129292911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).