1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C21H17ClF2N4O2 — CID 25127064

IUPAC1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(F)c(Cl)c4F)c3c2)C1
InChIInChI=1S/C21H17ClF2N4O2/c1-2-18(29)28-8-7-13(10-28)30-12-3-5-16-14(9-12)21(26-11-25-16)27-17-6-4-15(23)19(22)20(17)24/h2-6,9,11,13H,1,7-8,10H2,(H,25,26,27)/t13-/m0/s1
InChIKeyVZKKPAPIFNWFTL-ZDUSSCGKSA-N
MW430.84 g/mol
LogP4.47
Rot. Bonds5

About 1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 25127064) has the molecular formula C21H17ClF2N4O2 and a molecular weight of 430.84 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID25127064
Molecular FormulaC21H17ClF2N4O2
Molecular Weight430.84 g/mol
Exact Mass430.10
IUPAC Name1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(F)c(Cl)c4F)c3c2)C1
InChIInChI=1S/C21H17ClF2N4O2/c1-2-18(29)28-8-7-13(10-28)30-12-3-5-16-14(9-12)21(26-11-25-16)27-17-6-4-15(23)19(22)20(17)24/h2-6,9,11,13H,1,7-8,10H2,(H,25,26,27)/t13-/m0/s1
InChIKeyVZKKPAPIFNWFTL-ZDUSSCGKSA-N
XLogP4.47
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 25127064) is 1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(F)c(Cl)c4F)c3c2)C1.
What is the InChIKey of 1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is VZKKPAPIFNWFTL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17ClF2N4O2/c1-2-18(29)28-8-7-13(10-28)30-12-3-5-16-14(9-12)21(26-11-25-16)27-17-6-4-15(23)19(22)20(17)24/h2-6,9,11,13H,1,7-8,10H2,(H,25,26,27)/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 430.84 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 25127064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).