4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(4-methoxyazepan-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C33H39F2N5O3 — CID 171767100

IUPAC4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(4-methoxyazepan-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC(OC)CC5)nc(OCC5(CN(C)C)CC5)nc4c3F)c12
InChIInChI=1S/C33H39F2N5O3/c1-5-23-26(34)9-8-20-15-21(41)16-24(27(20)23)29-28(35)30-25(17-36-29)31(40-13-6-7-22(42-4)10-14-40)38-32(37-30)43-19-33(11-12-33)18-39(2)3/h8-9,15-17,22,41H,5-7,10-14,18-19H2,1-4H3
InChIKeyLCPYKTHNCOUSFB-UHFFFAOYSA-N
MW591.70 g/mol
LogP6.12
Rot. Bonds9

About 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(4-methoxyazepan-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(4-methoxyazepan-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 171767100) has the molecular formula C33H39F2N5O3 and a molecular weight of 591.70 g/mol. Its IUPAC name is 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(4-methoxyazepan-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(4-methoxyazepan-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
PubChem CID171767100
Molecular FormulaC33H39F2N5O3
Molecular Weight591.70 g/mol
Exact Mass591.30
IUPAC Name4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(4-methoxyazepan-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC(OC)CC5)nc(OCC5(CN(C)C)CC5)nc4c3F)c12
InChIInChI=1S/C33H39F2N5O3/c1-5-23-26(34)9-8-20-15-21(41)16-24(27(20)23)29-28(35)30-25(17-36-29)31(40-13-6-7-22(42-4)10-14-40)38-32(37-30)43-19-33(11-12-33)18-39(2)3/h8-9,15-17,22,41H,5-7,10-14,18-19H2,1-4H3
InChIKeyLCPYKTHNCOUSFB-UHFFFAOYSA-N
XLogP6.12
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.70
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(4-methoxyazepan-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(4-methoxyazepan-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(4-methoxyazepan-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 171767100) is 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(4-methoxyazepan-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(4-methoxyazepan-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(4-methoxyazepan-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC(OC)CC5)nc(OCC5(CN(C)C)CC5)nc4c3F)c12.
What is the InChIKey of 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(4-methoxyazepan-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The InChIKey is LCPYKTHNCOUSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N5O3/c1-5-23-26(34)9-8-20-15-21(41)16-24(27(20)23)29-28(35)30-25(17-36-29)31(40-13-6-7-22(42-4)10-14-40)38-32(37-30)43-19-33(11-12-33)18-39(2)3/h8-9,15-17,22,41H,5-7,10-14,18-19H2,1-4H3.
What are the key properties of 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(4-methoxyazepan-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(4-methoxyazepan-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 591.70 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(4-methoxyazepan-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171767100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).