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N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide

C33H41Cl2N7O3 — CID 171498897

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C5COC5)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C33H41Cl2N7O3/c1-22(2)32(43)36-16-23-3-5-40(6-4-23)19-24-11-30(25-13-26(34)15-27(35)14-25)39-31(12-24)45-29-17-37-33(38-18-29)42-9-7-41(8-10-42)28-20-44-21-28/h11-15,17-18,22-23,28H,3-10,16,19-21H2,1-2H3,(H,36,43)
InChIKeyWKFREUADWXAIPN-UHFFFAOYSA-N
MW654.64 g/mol
LogP5.14
Rot. Bonds10

About N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide

N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide (PubChem CID 171498897) has the molecular formula C33H41Cl2N7O3 and a molecular weight of 654.64 g/mol. Its IUPAC name is N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide
PubChem CID171498897
Molecular FormulaC33H41Cl2N7O3
Molecular Weight654.64 g/mol
Exact Mass653.26
IUPAC NameN-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C5COC5)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C33H41Cl2N7O3/c1-22(2)32(43)36-16-23-3-5-40(6-4-23)19-24-11-30(25-13-26(34)15-27(35)14-25)39-31(12-24)45-29-17-37-33(38-18-29)42-9-7-41(8-10-42)28-20-44-21-28/h11-15,17-18,22-23,28H,3-10,16,19-21H2,1-2H3,(H,36,43)
InChIKeyWKFREUADWXAIPN-UHFFFAOYSA-N
XLogP5.14
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.64
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide (CID 171498897) is N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide is CC(C)C(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C5COC5)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide?
The InChIKey is WKFREUADWXAIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2N7O3/c1-22(2)32(43)36-16-23-3-5-40(6-4-23)19-24-11-30(25-13-26(34)15-27(35)14-25)39-31(12-24)45-29-17-37-33(38-18-29)42-9-7-41(8-10-42)28-20-44-21-28/h11-15,17-18,22-23,28H,3-10,16,19-21H2,1-2H3,(H,36,43).
What are the key properties of N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide?
N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide has a molecular weight of 654.64 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 171498897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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