N-[6-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]-3-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide

C20H21F3N8O2 — CID 122549701

IUPACN-[6-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]-3-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(CN3CCN(c4nccc(N)n4)CC3)nc2)c(C(F)(F)F)o1
InChIInChI=1S/C20H21F3N8O2/c1-12-27-16(17(33-12)20(21,22)23)18(32)28-13-2-3-14(26-10-13)11-30-6-8-31(9-7-30)19-25-5-4-15(24)29-19/h2-5,10H,6-9,11H2,1H3,(H,28,32)(H2,24,25,29)
InChIKeyUUHJZNMFZUOGAQ-UHFFFAOYSA-N
MW462.44 g/mol
LogP2.34
Rot. Bonds5

About N-[6-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]-3-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide

N-[6-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]-3-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (PubChem CID 122549701) has the molecular formula C20H21F3N8O2 and a molecular weight of 462.44 g/mol. Its IUPAC name is N-[6-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]-3-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]-3-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
PubChem CID122549701
Molecular FormulaC20H21F3N8O2
Molecular Weight462.44 g/mol
Exact Mass462.17
IUPAC NameN-[6-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]-3-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(CN3CCN(c4nccc(N)n4)CC3)nc2)c(C(F)(F)F)o1
InChIInChI=1S/C20H21F3N8O2/c1-12-27-16(17(33-12)20(21,22)23)18(32)28-13-2-3-14(26-10-13)11-30-6-8-31(9-7-30)19-25-5-4-15(24)29-19/h2-5,10H,6-9,11H2,1H3,(H,28,32)(H2,24,25,29)
InChIKeyUUHJZNMFZUOGAQ-UHFFFAOYSA-N
XLogP2.34
TPSA126.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]-3-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[6-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]-3-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (CID 122549701) is N-[6-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]-3-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[6-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]-3-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[6-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]-3-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is Cc1nc(C(=O)Nc2ccc(CN3CCN(c4nccc(N)n4)CC3)nc2)c(C(F)(F)F)o1.
What is the InChIKey of N-[6-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]-3-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is UUHJZNMFZUOGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N8O2/c1-12-27-16(17(33-12)20(21,22)23)18(32)28-13-2-3-14(26-10-13)11-30-6-8-31(9-7-30)19-25-5-4-15(24)29-19/h2-5,10H,6-9,11H2,1H3,(H,28,32)(H2,24,25,29).
What are the key properties of N-[6-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]-3-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
N-[6-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]-3-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 462.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]-3-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 122549701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).