benzyl 3-amino-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C25H25ClN6O2 — CID 118025347

IUPACbenzyl 3-amino-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESNC1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H25ClN6O2/c26-21-12-29-24(31-23(21)20-11-28-22-9-5-4-8-19(20)22)30-18-10-17(27)13-32(14-18)25(33)34-15-16-6-2-1-3-7-16/h1-9,11-12,17-18,28H,10,13-15,27H2,(H,29,30,31)
InChIKeySQGXGKUYXPMFKX-UHFFFAOYSA-N
MW476.97 g/mol
LogP4.43
Rot. Bonds5

About benzyl 3-amino-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

benzyl 3-amino-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 118025347) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is benzyl 3-amino-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-amino-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID118025347
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Namebenzyl 3-amino-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESNC1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H25ClN6O2/c26-21-12-29-24(31-23(21)20-11-28-22-9-5-4-8-19(20)22)30-18-10-17(27)13-32(14-18)25(33)34-15-16-6-2-1-3-7-16/h1-9,11-12,17-18,28H,10,13-15,27H2,(H,29,30,31)
InChIKeySQGXGKUYXPMFKX-UHFFFAOYSA-N
XLogP4.43
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-amino-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 118025347) is benzyl 3-amino-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-amino-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-amino-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is NC1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-amino-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is SQGXGKUYXPMFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c26-21-12-29-24(31-23(21)20-11-28-22-9-5-4-8-19(20)22)30-18-10-17(27)13-32(14-18)25(33)34-15-16-6-2-1-3-7-16/h1-9,11-12,17-18,28H,10,13-15,27H2,(H,29,30,31).
What are the key properties of benzyl 3-amino-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
benzyl 3-amino-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 476.97 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118025347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).