(2S)-2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]-3-(4-fluorophenyl)propanoic acid

C23H22FN3O3 — CID 10386678

IUPAC(2S)-2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(F)cc1)Nc1cc(-c2ccc(OCC3CC3)cc2)ncn1
InChIInChI=1S/C23H22FN3O3/c24-18-7-3-15(4-8-18)11-21(23(28)29)27-22-12-20(25-14-26-22)17-5-9-19(10-6-17)30-13-16-1-2-16/h3-10,12,14,16,21H,1-2,11,13H2,(H,28,29)(H,25,26,27)/t21-/m0/s1
InChIKeyKOZJIVOBVPPTRB-NRFANRHFSA-N
MW407.45 g/mol
LogP4.18
Rot. Bonds9

About (2S)-2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]-3-(4-fluorophenyl)propanoic acid

(2S)-2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 10386678) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is (2S)-2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID10386678
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name(2S)-2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(F)cc1)Nc1cc(-c2ccc(OCC3CC3)cc2)ncn1
InChIInChI=1S/C23H22FN3O3/c24-18-7-3-15(4-8-18)11-21(23(28)29)27-22-12-20(25-14-26-22)17-5-9-19(10-6-17)30-13-16-1-2-16/h3-10,12,14,16,21H,1-2,11,13H2,(H,28,29)(H,25,26,27)/t21-/m0/s1
InChIKeyKOZJIVOBVPPTRB-NRFANRHFSA-N
XLogP4.18
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]-3-(4-fluorophenyl)propanoic acid (CID 10386678) is (2S)-2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]-3-(4-fluorophenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(F)cc1)Nc1cc(-c2ccc(OCC3CC3)cc2)ncn1.
What is the InChIKey of (2S)-2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is KOZJIVOBVPPTRB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22FN3O3/c24-18-7-3-15(4-8-18)11-21(23(28)29)27-22-12-20(25-14-26-22)17-5-9-19(10-6-17)30-13-16-1-2-16/h3-10,12,14,16,21H,1-2,11,13H2,(H,28,29)(H,25,26,27)/t21-/m0/s1.
What are the key properties of (2S)-2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]-3-(4-fluorophenyl)propanoic acid?
(2S)-2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 407.45 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 10386678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).