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

C36H39F2N5O4 — CID 135206170

IUPAC(2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3,5-difluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2cc(F)c(CNc3ncnc4c3oc3ccccc34)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H39F2N5O4/c1-20-28(31(34(44)45)47-35(2,3)4)30(43-13-11-36(5,6)12-14-43)23(17-39-20)21-15-25(37)24(26(38)16-21)18-40-33-32-29(41-19-42-33)22-9-7-8-10-27(22)46-32/h7-10,15-17,19,31H,11-14,18H2,1-6H3,(H,44,45)(H,40,41,42)/t31-/m0/s1
InChIKeyRWCXSHZQAZDPEH-HKBQPEDESA-N
MW643.74 g/mol
LogP8.20
Rot. Bonds8

About (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3,5-difluorophenyl]-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]-3,5-difluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206170) has the molecular formula C36H39F2N5O4 and a molecular weight of 643.74 g/mol. Its IUPAC name is (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3,5-difluorophenyl]-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]-3,5-difluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135206170
Molecular FormulaC36H39F2N5O4
Molecular Weight643.74 g/mol
Exact Mass643.30
IUPAC Name(2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3,5-difluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2cc(F)c(CNc3ncnc4c3oc3ccccc34)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H39F2N5O4/c1-20-28(31(34(44)45)47-35(2,3)4)30(43-13-11-36(5,6)12-14-43)23(17-39-20)21-15-25(37)24(26(38)16-21)18-40-33-32-29(41-19-42-33)22-9-7-8-10-27(22)46-32/h7-10,15-17,19,31H,11-14,18H2,1-6H3,(H,44,45)(H,40,41,42)/t31-/m0/s1
InChIKeyRWCXSHZQAZDPEH-HKBQPEDESA-N
XLogP8.20
TPSA113.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3,5-difluorophenyl]-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]-3,5-difluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206170) is (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3,5-difluorophenyl]-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]-3,5-difluorophenyl]-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]-3,5-difluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2cc(F)c(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]-3,5-difluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is RWCXSHZQAZDPEH-HKBQPEDESA-N. The full InChI is InChI=1S/C36H39F2N5O4/c1-20-28(31(34(44)45)47-35(2,3)4)30(43-13-11-36(5,6)12-14-43)23(17-39-20)21-15-25(37)24(26(38)16-21)18-40-33-32-29(41-19-42-33)22-9-7-8-10-27(22)46-32/h7-10,15-17,19,31H,11-14,18H2,1-6H3,(H,44,45)(H,40,41,42)/t31-/m0/s1.
What are the key properties of (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3,5-difluorophenyl]-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]-3,5-difluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 643.74 g/mol, XLogP of 8.20, 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]-3,5-difluorophenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).