(2S,3R)-3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C29H36FN7OS — CID 23585332

IUPAC(2S,3R)-3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCN(CC)C1CCN(c2ccc(Nc3nc(N[C@@H]4C5C=CC(C5)[C@@H]4C(N)=O)c4sccc4n3)cc2F)CC1
InChIInChI=1S/C29H36FN7OS/c1-3-36(4-2)20-9-12-37(13-10-20)23-8-7-19(16-21(23)30)32-29-33-22-11-14-39-26(22)28(35-29)34-25-18-6-5-17(15-18)24(25)27(31)38/h5-8,11,14,16-18,20,24-25H,3-4,9-10,12-13,15H2,1-2H3,(H2,31,38)(H2,32,33,34,35)/t17?,18?,24-,25+/m0/s1
InChIKeyBNTHFSVIEYZUFY-QNXMCKPUSA-N
MW549.72 g/mol
LogP4.97
Rot. Bonds9

About (2S,3R)-3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(2S,3R)-3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 23585332) has the molecular formula C29H36FN7OS and a molecular weight of 549.72 g/mol. Its IUPAC name is (2S,3R)-3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID23585332
Molecular FormulaC29H36FN7OS
Molecular Weight549.72 g/mol
Exact Mass549.27
IUPAC Name(2S,3R)-3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCN(CC)C1CCN(c2ccc(Nc3nc(N[C@@H]4C5C=CC(C5)[C@@H]4C(N)=O)c4sccc4n3)cc2F)CC1
InChIInChI=1S/C29H36FN7OS/c1-3-36(4-2)20-9-12-37(13-10-20)23-8-7-19(16-21(23)30)32-29-33-22-11-14-39-26(22)28(35-29)34-25-18-6-5-17(15-18)24(25)27(31)38/h5-8,11,14,16-18,20,24-25H,3-4,9-10,12-13,15H2,1-2H3,(H2,31,38)(H2,32,33,34,35)/t17?,18?,24-,25+/m0/s1
InChIKeyBNTHFSVIEYZUFY-QNXMCKPUSA-N
XLogP4.97
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (2S,3R)-3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 23585332) is (2S,3R)-3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (2S,3R)-3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CCN(CC)C1CCN(c2ccc(Nc3nc(N[C@@H]4C5C=CC(C5)[C@@H]4C(N)=O)c4sccc4n3)cc2F)CC1.
What is the InChIKey of (2S,3R)-3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is BNTHFSVIEYZUFY-QNXMCKPUSA-N. The full InChI is InChI=1S/C29H36FN7OS/c1-3-36(4-2)20-9-12-37(13-10-20)23-8-7-19(16-21(23)30)32-29-33-22-11-14-39-26(22)28(35-29)34-25-18-6-5-17(15-18)24(25)27(31)38/h5-8,11,14,16-18,20,24-25H,3-4,9-10,12-13,15H2,1-2H3,(H2,31,38)(H2,32,33,34,35)/t17?,18?,24-,25+/m0/s1.
What are the key properties of (2S,3R)-3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(2S,3R)-3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 549.72 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-3-fluoroanilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 23585332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).