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

C35H37ClFN5O4 — CID 135206265

IUPAC(2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC1(C)CCN(c2c(-c3ccc(CNc4ncnc5c4oc4ccccc45)c(F)c3)cnc(Cl)c2[C@H](OC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C35H37ClFN5O4/c1-34(2,3)46-29(33(43)44)26-28(42-14-12-35(4,5)13-15-42)23(18-38-31(26)36)20-10-11-21(24(37)16-20)17-39-32-30-27(40-19-41-32)22-8-6-7-9-25(22)45-30/h6-11,16,18-19,29H,12-15,17H2,1-5H3,(H,43,44)(H,39,40,41)/t29-/m0/s1
InChIKeyGRIZBTUOFLUIQJ-LJAQVGFWSA-N
MW646.16 g/mol
LogP8.41
Rot. Bonds8

About (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-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]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206265) has the molecular formula C35H37ClFN5O4 and a molecular weight of 646.16 g/mol. Its IUPAC name is (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-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]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135206265
Molecular FormulaC35H37ClFN5O4
Molecular Weight646.16 g/mol
Exact Mass645.25
IUPAC Name(2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC1(C)CCN(c2c(-c3ccc(CNc4ncnc5c4oc4ccccc45)c(F)c3)cnc(Cl)c2[C@H](OC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C35H37ClFN5O4/c1-34(2,3)46-29(33(43)44)26-28(42-14-12-35(4,5)13-15-42)23(18-38-31(26)36)20-10-11-21(24(37)16-20)17-39-32-30-27(40-19-41-32)22-8-6-7-9-25(22)45-30/h6-11,16,18-19,29H,12-15,17H2,1-5H3,(H,43,44)(H,39,40,41)/t29-/m0/s1
InChIKeyGRIZBTUOFLUIQJ-LJAQVGFWSA-N
XLogP8.41
TPSA113.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.16
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-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]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-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]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206265) is (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-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]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-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]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC1(C)CCN(c2c(-c3ccc(CNc4ncnc5c4oc4ccccc45)c(F)c3)cnc(Cl)c2[C@H](OC(C)(C)C)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is GRIZBTUOFLUIQJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H37ClFN5O4/c1-34(2,3)46-29(33(43)44)26-28(42-14-12-35(4,5)13-15-42)23(18-38-31(26)36)20-10-11-21(24(37)16-20)17-39-32-30-27(40-19-41-32)22-8-6-7-9-25(22)45-30/h6-11,16,18-19,29H,12-15,17H2,1-5H3,(H,43,44)(H,39,40,41)/t29-/m0/s1.
What are the key properties of (2S)-2-[5-[4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-fluorophenyl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-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]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 646.16 g/mol, XLogP of 8.41, 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]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).