N-[4-[[7-(azetidine-1-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2,5-difluorophenyl]-3-(5-methyl-2-pyridinyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

C31H30F2N8O5 — CID 166075116

IUPACN-[4-[[7-(azetidine-1-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2,5-difluorophenyl]-3-(5-methyl-2-pyridinyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
SMILESCc1ccc(-n2c(=O)c(C(=O)Nc3cc(F)c(Oc4ncnc5c4CCN(C(=O)N4CCC4)C5)cc3F)cn(C(C)C)c2=O)nc1
InChIInChI=1S/C31H30F2N8O5/c1-17(2)40-14-20(29(43)41(31(40)45)26-6-5-18(3)13-34-26)27(42)37-23-11-22(33)25(12-21(23)32)46-28-19-7-10-39(15-24(19)35-16-36-28)30(44)38-8-4-9-38/h5-6,11-14,16-17H,4,7-10,15H2,1-3H3,(H,37,42)
InChIKeyRTXMSBVHCDWBDI-UHFFFAOYSA-N
MW632.63 g/mol
LogP3.58
Rot. Bonds6

About N-[4-[[7-(azetidine-1-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2,5-difluorophenyl]-3-(5-methyl-2-pyridinyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

N-[4-[[7-(azetidine-1-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2,5-difluorophenyl]-3-(5-methyl-2-pyridinyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 166075116) has the molecular formula C31H30F2N8O5 and a molecular weight of 632.63 g/mol. Its IUPAC name is N-[4-[[7-(azetidine-1-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2,5-difluorophenyl]-3-(5-methyl-2-pyridinyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[7-(azetidine-1-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2,5-difluorophenyl]-3-(5-methyl-2-pyridinyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
PubChem CID166075116
Molecular FormulaC31H30F2N8O5
Molecular Weight632.63 g/mol
Exact Mass632.23
IUPAC NameN-[4-[[7-(azetidine-1-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2,5-difluorophenyl]-3-(5-methyl-2-pyridinyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
SMILESCc1ccc(-n2c(=O)c(C(=O)Nc3cc(F)c(Oc4ncnc5c4CCN(C(=O)N4CCC4)C5)cc3F)cn(C(C)C)c2=O)nc1
InChIInChI=1S/C31H30F2N8O5/c1-17(2)40-14-20(29(43)41(31(40)45)26-6-5-18(3)13-34-26)27(42)37-23-11-22(33)25(12-21(23)32)46-28-19-7-10-39(15-24(19)35-16-36-28)30(44)38-8-4-9-38/h5-6,11-14,16-17H,4,7-10,15H2,1-3H3,(H,37,42)
InChIKeyRTXMSBVHCDWBDI-UHFFFAOYSA-N
XLogP3.58
TPSA144.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.63
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[4-[[7-(azetidine-1-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2,5-difluorophenyl]-3-(5-methyl-2-pyridinyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-(azetidine-1-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2,5-difluorophenyl]-3-(5-methyl-2-pyridinyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[4-[[7-(azetidine-1-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2,5-difluorophenyl]-3-(5-methyl-2-pyridinyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (CID 166075116) is N-[4-[[7-(azetidine-1-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2,5-difluorophenyl]-3-(5-methyl-2-pyridinyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[[7-(azetidine-1-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2,5-difluorophenyl]-3-(5-methyl-2-pyridinyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[[7-(azetidine-1-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2,5-difluorophenyl]-3-(5-methyl-2-pyridinyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is Cc1ccc(-n2c(=O)c(C(=O)Nc3cc(F)c(Oc4ncnc5c4CCN(C(=O)N4CCC4)C5)cc3F)cn(C(C)C)c2=O)nc1.
What is the InChIKey of N-[4-[[7-(azetidine-1-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2,5-difluorophenyl]-3-(5-methyl-2-pyridinyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is RTXMSBVHCDWBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N8O5/c1-17(2)40-14-20(29(43)41(31(40)45)26-6-5-18(3)13-34-26)27(42)37-23-11-22(33)25(12-21(23)32)46-28-19-7-10-39(15-24(19)35-16-36-28)30(44)38-8-4-9-38/h5-6,11-14,16-17H,4,7-10,15H2,1-3H3,(H,37,42).
What are the key properties of N-[4-[[7-(azetidine-1-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2,5-difluorophenyl]-3-(5-methyl-2-pyridinyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
N-[4-[[7-(azetidine-1-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2,5-difluorophenyl]-3-(5-methyl-2-pyridinyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 632.63 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7-(azetidine-1-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2,5-difluorophenyl]-3-(5-methyl-2-pyridinyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 166075116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).