(3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C34H44FN7O3 — CID 164534959

IUPAC(3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCc1cc2c(cnn2C2CCCCO2)c(-c2ncc3c(N4CCC[C@@](C)(O)C4)nc(OCC4(CN(C)C)CC4)nc3c2F)c1C
InChIInChI=1S/C34H44FN7O3/c1-21-15-25-23(17-37-42(25)26-9-6-7-14-44-26)27(22(21)2)30-28(35)29-24(16-36-30)31(41-13-8-10-33(3,43)18-41)39-32(38-29)45-20-34(11-12-34)19-40(4)5/h15-17,26,43H,6-14,18-20H2,1-5H3/t26?,33-/m1/s1
InChIKeyYVXZFLUWCLVXHI-NXDCZNQUSA-N
MW617.77 g/mol
LogP5.57
Rot. Bonds8

About (3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 164534959) has the molecular formula C34H44FN7O3 and a molecular weight of 617.77 g/mol. Its IUPAC name is (3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
PubChem CID164534959
Molecular FormulaC34H44FN7O3
Molecular Weight617.77 g/mol
Exact Mass617.35
IUPAC Name(3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCc1cc2c(cnn2C2CCCCO2)c(-c2ncc3c(N4CCC[C@@](C)(O)C4)nc(OCC4(CN(C)C)CC4)nc3c2F)c1C
InChIInChI=1S/C34H44FN7O3/c1-21-15-25-23(17-37-42(25)26-9-6-7-14-44-26)27(22(21)2)30-28(35)29-24(16-36-30)31(41-13-8-10-33(3,43)18-41)39-32(38-29)45-20-34(11-12-34)19-40(4)5/h15-17,26,43H,6-14,18-20H2,1-5H3/t26?,33-/m1/s1
InChIKeyYVXZFLUWCLVXHI-NXDCZNQUSA-N
XLogP5.57
TPSA101.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The IUPAC name of (3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 164534959) is (3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for (3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for (3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is Cc1cc2c(cnn2C2CCCCO2)c(-c2ncc3c(N4CCC[C@@](C)(O)C4)nc(OCC4(CN(C)C)CC4)nc3c2F)c1C.
What is the InChIKey of (3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The InChIKey is YVXZFLUWCLVXHI-NXDCZNQUSA-N. The full InChI is InChI=1S/C34H44FN7O3/c1-21-15-25-23(17-37-42(25)26-9-6-7-14-44-26)27(22(21)2)30-28(35)29-24(16-36-30)31(41-13-8-10-33(3,43)18-41)39-32(38-29)45-20-34(11-12-34)19-40(4)5/h15-17,26,43H,6-14,18-20H2,1-5H3/t26?,33-/m1/s1.
What are the key properties of (3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
(3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 617.77 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 164534959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).