(2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H40FN5O4 — CID 135207331

IUPAC(2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2ccc(CNc3ncnc4c3oc3ccccc34)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H40FN5O4/c1-21-28(31(34(43)44)46-35(2,3)4)30(42-15-13-36(5,6)14-16-42)25(19-38-21)22-11-12-23(26(37)17-22)18-39-33-32-29(40-20-41-33)24-9-7-8-10-27(24)45-32/h7-12,17,19-20,31H,13-16,18H2,1-6H3,(H,43,44)(H,39,40,41)/t31-/m0/s1
InChIKeyCWWHZMTUNVJFAL-HKBQPEDESA-N
MW625.75 g/mol
LogP8.06
Rot. Bonds8

About (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135207331) has the molecular formula C36H40FN5O4 and a molecular weight of 625.75 g/mol. Its IUPAC name is (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135207331
Molecular FormulaC36H40FN5O4
Molecular Weight625.75 g/mol
Exact Mass625.31
IUPAC Name(2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2ccc(CNc3ncnc4c3oc3ccccc34)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H40FN5O4/c1-21-28(31(34(43)44)46-35(2,3)4)30(42-15-13-36(5,6)14-16-42)25(19-38-21)22-11-12-23(26(37)17-22)18-39-33-32-29(40-20-41-33)24-9-7-8-10-27(24)45-32/h7-12,17,19-20,31H,13-16,18H2,1-6H3,(H,43,44)(H,39,40,41)/t31-/m0/s1
InChIKeyCWWHZMTUNVJFAL-HKBQPEDESA-N
XLogP8.06
TPSA113.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135207331) is (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(CNc3ncnc4c3oc3ccccc34)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CWWHZMTUNVJFAL-HKBQPEDESA-N. The full InChI is InChI=1S/C36H40FN5O4/c1-21-28(31(34(43)44)46-35(2,3)4)30(42-15-13-36(5,6)14-16-42)25(19-38-21)22-11-12-23(26(37)17-22)18-39-33-32-29(40-20-41-33)24-9-7-8-10-27(24)45-32/h7-12,17,19-20,31H,13-16,18H2,1-6H3,(H,43,44)(H,39,40,41)/t31-/m0/s1.
What are the key properties of (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 625.75 g/mol, XLogP of 8.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135207331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).