1-[(3R)-3-[[[2-(5-chloro-7a-methyl-7-methylidene-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbut-2-en-1-one

C25H29ClFN5O — CID 90391932

IUPAC1-[(3R)-3-[[[2-(5-chloro-7a-methyl-7-methylidene-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbut-2-en-1-one
SMILESC=C1C=C(Cl)C=C2C(c3ncc(F)c(NC[C@H]4CCCN(C(=O)C=C(C)C)C4)n3)=CNC12C
InChIInChI=1S/C25H29ClFN5O/c1-15(2)8-22(33)32-7-5-6-17(14-32)11-28-24-21(27)13-29-23(31-24)19-12-30-25(4)16(3)9-18(26)10-20(19)25/h8-10,12-13,17,30H,3,5-7,11,14H2,1-2,4H3,(H,28,29,31)/t17-,25?/m1/s1
InChIKeyVXYMONPHZUMNSY-SMFUYQKNSA-N
MW469.99 g/mol
LogP4.55
Rot. Bonds5

About 1-[(3R)-3-[[[2-(5-chloro-7a-methyl-7-methylidene-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbut-2-en-1-one

1-[(3R)-3-[[[2-(5-chloro-7a-methyl-7-methylidene-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 90391932) has the molecular formula C25H29ClFN5O and a molecular weight of 469.99 g/mol. Its IUPAC name is 1-[(3R)-3-[[[2-(5-chloro-7a-methyl-7-methylidene-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[[2-(5-chloro-7a-methyl-7-methylidene-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbut-2-en-1-one
PubChem CID90391932
Molecular FormulaC25H29ClFN5O
Molecular Weight469.99 g/mol
Exact Mass469.20
IUPAC Name1-[(3R)-3-[[[2-(5-chloro-7a-methyl-7-methylidene-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbut-2-en-1-one
SMILESC=C1C=C(Cl)C=C2C(c3ncc(F)c(NC[C@H]4CCCN(C(=O)C=C(C)C)C4)n3)=CNC12C
InChIInChI=1S/C25H29ClFN5O/c1-15(2)8-22(33)32-7-5-6-17(14-32)11-28-24-21(27)13-29-23(31-24)19-12-30-25(4)16(3)9-18(26)10-20(19)25/h8-10,12-13,17,30H,3,5-7,11,14H2,1-2,4H3,(H,28,29,31)/t17-,25?/m1/s1
InChIKeyVXYMONPHZUMNSY-SMFUYQKNSA-N
XLogP4.55
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3R)-3-[[[2-(5-chloro-7a-methyl-7-methylidene-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[[2-(5-chloro-7a-methyl-7-methylidene-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbut-2-en-1-one (CID 90391932) is 1-[(3R)-3-[[[2-(5-chloro-7a-methyl-7-methylidene-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[[2-(5-chloro-7a-methyl-7-methylidene-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[[2-(5-chloro-7a-methyl-7-methylidene-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbut-2-en-1-one is C=C1C=C(Cl)C=C2C(c3ncc(F)c(NC[C@H]4CCCN(C(=O)C=C(C)C)C4)n3)=CNC12C.
What is the InChIKey of 1-[(3R)-3-[[[2-(5-chloro-7a-methyl-7-methylidene-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is VXYMONPHZUMNSY-SMFUYQKNSA-N. The full InChI is InChI=1S/C25H29ClFN5O/c1-15(2)8-22(33)32-7-5-6-17(14-32)11-28-24-21(27)13-29-23(31-24)19-12-30-25(4)16(3)9-18(26)10-20(19)25/h8-10,12-13,17,30H,3,5-7,11,14H2,1-2,4H3,(H,28,29,31)/t17-,25?/m1/s1.
What are the key properties of 1-[(3R)-3-[[[2-(5-chloro-7a-methyl-7-methylidene-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbut-2-en-1-one?
1-[(3R)-3-[[[2-(5-chloro-7a-methyl-7-methylidene-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 469.99 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[[2-(5-chloro-7a-methyl-7-methylidene-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 90391932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).