(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one

C30H29ClN6O3 — CID 139474333

IUPAC(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one
SMILESCN1CCC[C@H]1/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21
InChIInChI=1S/C30H29ClN6O3/c1-36-14-4-6-22(36)8-12-27(38)37-15-16-39-29-25(37)10-9-24-28(29)30(34-19-33-24)35-20-7-11-26(23(31)17-20)40-18-21-5-2-3-13-32-21/h2-3,5,7-13,17,19,22H,4,6,14-16,18H2,1H3,(H,33,34,35)/b12-8+/t22-/m0/s1
InChIKeyXMOQWMFTKMVYHM-UBQCRTFRSA-N
MW557.05 g/mol
LogP5.38
Rot. Bonds7

About (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one

(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one (PubChem CID 139474333) has the molecular formula C30H29ClN6O3 and a molecular weight of 557.05 g/mol. Its IUPAC name is (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one
PubChem CID139474333
Molecular FormulaC30H29ClN6O3
Molecular Weight557.05 g/mol
Exact Mass556.20
IUPAC Name(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one
SMILESCN1CCC[C@H]1/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21
InChIInChI=1S/C30H29ClN6O3/c1-36-14-4-6-22(36)8-12-27(38)37-15-16-39-29-25(37)10-9-24-28(29)30(34-19-33-24)35-20-7-11-26(23(31)17-20)40-18-21-5-2-3-13-32-21/h2-3,5,7-13,17,19,22H,4,6,14-16,18H2,1H3,(H,33,34,35)/b12-8+/t22-/m0/s1
InChIKeyXMOQWMFTKMVYHM-UBQCRTFRSA-N
XLogP5.38
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one (CID 139474333) is (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one is CN1CCC[C@H]1/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21.
What is the InChIKey of (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one?
The InChIKey is XMOQWMFTKMVYHM-UBQCRTFRSA-N. The full InChI is InChI=1S/C30H29ClN6O3/c1-36-14-4-6-22(36)8-12-27(38)37-15-16-39-29-25(37)10-9-24-28(29)30(34-19-33-24)35-20-7-11-26(23(31)17-20)40-18-21-5-2-3-13-32-21/h2-3,5,7-13,17,19,22H,4,6,14-16,18H2,1H3,(H,33,34,35)/b12-8+/t22-/m0/s1.
What are the key properties of (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one?
(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one has a molecular weight of 557.05 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 139474333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).