(E)-N-[2-[4-amino-2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]-4-(dimethylamino)but-2-enamide

C29H33FN10O — CID 126600085

IUPAC(E)-N-[2-[4-amino-2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccnc(-c2nccc3c(N)nc(Nc4ccc(NC5CN(CCF)C5)cc4)nc23)c1
InChIInChI=1S/C29H33FN10O/c1-39(2)14-3-4-25(41)35-21-9-12-32-24(16-21)27-26-23(10-13-33-27)28(31)38-29(37-26)36-20-7-5-19(6-8-20)34-22-17-40(18-22)15-11-30/h3-10,12-13,16,22,34H,11,14-15,17-18H2,1-2H3,(H,32,35,41)(H3,31,36,37,38)/b4-3+
InChIKeyPXBUNRCUMHQODA-ONEGZZNKSA-N
MW556.65 g/mol
LogP3.53
Rot. Bonds11

About (E)-N-[2-[4-amino-2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]-4-(dimethylamino)but-2-enamide

(E)-N-[2-[4-amino-2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]-4-(dimethylamino)but-2-enamide (PubChem CID 126600085) has the molecular formula C29H33FN10O and a molecular weight of 556.65 g/mol. Its IUPAC name is (E)-N-[2-[4-amino-2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-amino-2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]-4-(dimethylamino)but-2-enamide
PubChem CID126600085
Molecular FormulaC29H33FN10O
Molecular Weight556.65 g/mol
Exact Mass556.28
IUPAC Name(E)-N-[2-[4-amino-2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccnc(-c2nccc3c(N)nc(Nc4ccc(NC5CN(CCF)C5)cc4)nc23)c1
InChIInChI=1S/C29H33FN10O/c1-39(2)14-3-4-25(41)35-21-9-12-32-24(16-21)27-26-23(10-13-33-27)28(31)38-29(37-26)36-20-7-5-19(6-8-20)34-22-17-40(18-22)15-11-30/h3-10,12-13,16,22,34H,11,14-15,17-18H2,1-2H3,(H,32,35,41)(H3,31,36,37,38)/b4-3+
InChIKeyPXBUNRCUMHQODA-ONEGZZNKSA-N
XLogP3.53
TPSA137.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[4-amino-2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-amino-2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[2-[4-amino-2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]-4-(dimethylamino)but-2-enamide (CID 126600085) is (E)-N-[2-[4-amino-2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-amino-2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[2-[4-amino-2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccnc(-c2nccc3c(N)nc(Nc4ccc(NC5CN(CCF)C5)cc4)nc23)c1.
What is the InChIKey of (E)-N-[2-[4-amino-2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is PXBUNRCUMHQODA-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H33FN10O/c1-39(2)14-3-4-25(41)35-21-9-12-32-24(16-21)27-26-23(10-13-33-27)28(31)38-29(37-26)36-20-7-5-19(6-8-20)34-22-17-40(18-22)15-11-30/h3-10,12-13,16,22,34H,11,14-15,17-18H2,1-2H3,(H,32,35,41)(H3,31,36,37,38)/b4-3+.
What are the key properties of (E)-N-[2-[4-amino-2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[2-[4-amino-2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 556.65 g/mol, XLogP of 3.53, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-amino-2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 126600085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).