benzyl 4-[[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate

C26H29F3N8O3 — CID 70660474

IUPACbenzyl 4-[[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESNc1ncc(-c2cc(NC3CCN(C(=O)OCc4ccccc4)CC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C26H29F3N8O3/c27-26(28,29)22-19(15-31-23(30)35-22)20-14-21(34-24(33-20)36-10-12-39-13-11-36)32-18-6-8-37(9-7-18)25(38)40-16-17-4-2-1-3-5-17/h1-5,14-15,18H,6-13,16H2,(H2,30,31,35)(H,32,33,34)
InChIKeyHUKFAGRHQAASMK-UHFFFAOYSA-N
MW558.57 g/mol
LogP3.58
Rot. Bonds6

About benzyl 4-[[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate

benzyl 4-[[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 70660474) has the molecular formula C26H29F3N8O3 and a molecular weight of 558.57 g/mol. Its IUPAC name is benzyl 4-[[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID70660474
Molecular FormulaC26H29F3N8O3
Molecular Weight558.57 g/mol
Exact Mass558.23
IUPAC Namebenzyl 4-[[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESNc1ncc(-c2cc(NC3CCN(C(=O)OCc4ccccc4)CC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C26H29F3N8O3/c27-26(28,29)22-19(15-31-23(30)35-22)20-14-21(34-24(33-20)36-10-12-39-13-11-36)32-18-6-8-37(9-7-18)25(38)40-16-17-4-2-1-3-5-17/h1-5,14-15,18H,6-13,16H2,(H2,30,31,35)(H,32,33,34)
InChIKeyHUKFAGRHQAASMK-UHFFFAOYSA-N
XLogP3.58
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 70660474) is benzyl 4-[[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate is Nc1ncc(-c2cc(NC3CCN(C(=O)OCc4ccccc4)CC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1.
What is the InChIKey of benzyl 4-[[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is HUKFAGRHQAASMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O3/c27-26(28,29)22-19(15-31-23(30)35-22)20-14-21(34-24(33-20)36-10-12-39-13-11-36)32-18-6-8-37(9-7-18)25(38)40-16-17-4-2-1-3-5-17/h1-5,14-15,18H,6-13,16H2,(H2,30,31,35)(H,32,33,34).
What are the key properties of benzyl 4-[[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
benzyl 4-[[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 558.57 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 70660474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).