3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pentanoic acid

C26H37N5O4 — CID 122586433

IUPAC3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N2CCC[C@H]2C(C)(C)O)c(Nc2ccnc(N3CCOCC3)n2)c1
InChIInChI=1S/C26H37N5O4/c1-4-18(17-24(32)33)19-7-8-21(31-11-5-6-22(31)26(2,3)34)20(16-19)28-23-9-10-27-25(29-23)30-12-14-35-15-13-30/h7-10,16,18,22,34H,4-6,11-15,17H2,1-3H3,(H,32,33)(H,27,28,29)/t18?,22-/m0/s1
InChIKeyJDSUXZZGIUDHQE-YSYXNDDBSA-N
MW483.61 g/mol
LogP3.76
Rot. Bonds9

About 3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pentanoic acid

3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pentanoic acid (PubChem CID 122586433) has the molecular formula C26H37N5O4 and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pentanoic acid
PubChem CID122586433
Molecular FormulaC26H37N5O4
Molecular Weight483.61 g/mol
Exact Mass483.28
IUPAC Name3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N2CCC[C@H]2C(C)(C)O)c(Nc2ccnc(N3CCOCC3)n2)c1
InChIInChI=1S/C26H37N5O4/c1-4-18(17-24(32)33)19-7-8-21(31-11-5-6-22(31)26(2,3)34)20(16-19)28-23-9-10-27-25(29-23)30-12-14-35-15-13-30/h7-10,16,18,22,34H,4-6,11-15,17H2,1-3H3,(H,32,33)(H,27,28,29)/t18?,22-/m0/s1
InChIKeyJDSUXZZGIUDHQE-YSYXNDDBSA-N
XLogP3.76
TPSA111.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586535
3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586265
3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586740
3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122587144
3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586071
3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586761
2-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid
CID 698340
4-[[(2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 122048301
2-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-ylphenyl)pyrimidin-4-amine
CID 112901131
2-morpholin-4-yl-N-(2-morpholin-4-ylphenyl)pyrimidin-4-amine
CID 112886633
methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112886627
methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate
CID 122587326

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pentanoic acid?
The IUPAC name of 3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pentanoic acid (CID 122586433) is 3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pentanoic acid?
The canonical SMILES for 3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N2CCC[C@H]2C(C)(C)O)c(Nc2ccnc(N3CCOCC3)n2)c1.
What is the InChIKey of 3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pentanoic acid?
The InChIKey is JDSUXZZGIUDHQE-YSYXNDDBSA-N. The full InChI is InChI=1S/C26H37N5O4/c1-4-18(17-24(32)33)19-7-8-21(31-11-5-6-22(31)26(2,3)34)20(16-19)28-23-9-10-27-25(29-23)30-12-14-35-15-13-30/h7-10,16,18,22,34H,4-6,11-15,17H2,1-3H3,(H,32,33)(H,27,28,29)/t18?,22-/m0/s1.
What are the key properties of 3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pentanoic acid?
3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pentanoic acid has a molecular weight of 483.61 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122586433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).