1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C29H33ClF3N7O3 — CID 146624948

IUPAC1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCC(COC)N3C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C29H33ClF3N7O3/c1-4-25(41)39-9-11-40(12-10-39)27-20-13-22(30)19(26-21(29(31,32)33)7-8-24(34)36-26)14-23(20)35-28(37-27)43-16-18-6-5-17(15-42-3)38(18)2/h4,7-8,13-14,17-18H,1,5-6,9-12,15-16H2,2-3H3,(H2,34,36)
InChIKeyPFOVHRIJRVKJNH-UHFFFAOYSA-N
MW620.08 g/mol
LogP4.27
Rot. Bonds8

About 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146624948) has the molecular formula C29H33ClF3N7O3 and a molecular weight of 620.08 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146624948
Molecular FormulaC29H33ClF3N7O3
Molecular Weight620.08 g/mol
Exact Mass619.23
IUPAC Name1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCC(COC)N3C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C29H33ClF3N7O3/c1-4-25(41)39-9-11-40(12-10-39)27-20-13-22(30)19(26-21(29(31,32)33)7-8-24(34)36-26)14-23(20)35-28(37-27)43-16-18-6-5-17(15-42-3)38(18)2/h4,7-8,13-14,17-18H,1,5-6,9-12,15-16H2,2-3H3,(H2,34,36)
InChIKeyPFOVHRIJRVKJNH-UHFFFAOYSA-N
XLogP4.27
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.08
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146624948) is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CCC(COC)N3C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PFOVHRIJRVKJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF3N7O3/c1-4-25(41)39-9-11-40(12-10-39)27-20-13-22(30)19(26-21(29(31,32)33)7-8-24(34)36-26)14-23(20)35-28(37-27)43-16-18-6-5-17(15-42-3)38(18)2/h4,7-8,13-14,17-18H,1,5-6,9-12,15-16H2,2-3H3,(H2,34,36).
What are the key properties of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 620.08 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[5-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146624948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).