(2S)-2-amino-4-[3-[2-[2-amino-4-chloro-7-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenoxy]butanoic acid

C28H29ClN6O4 — CID 87518208

IUPAC(2S)-2-amino-4-[3-[2-[2-amino-4-chloro-7-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenoxy]butanoic acid
SMILESCOc1c(C)cnc(CCn2cc(C#Cc3cccc(OCC[C@H](N)C(=O)O)c3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C28H29ClN6O4/c1-16-14-32-22(17(2)24(16)38-3)9-11-35-15-19(23-25(29)33-28(31)34-26(23)35)8-7-18-5-4-6-20(13-18)39-12-10-21(30)27(36)37/h4-6,13-15,21H,9-12,30H2,1-3H3,(H,36,37)(H2,31,33,34)/t21-/m0/s1
InChIKeyMNWKZUIQZPBLMF-NRFANRHFSA-N
MW549.03 g/mol
LogP3.51
Rot. Bonds9

About (2S)-2-amino-4-[3-[2-[2-amino-4-chloro-7-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenoxy]butanoic acid

(2S)-2-amino-4-[3-[2-[2-amino-4-chloro-7-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenoxy]butanoic acid (PubChem CID 87518208) has the molecular formula C28H29ClN6O4 and a molecular weight of 549.03 g/mol. Its IUPAC name is (2S)-2-amino-4-[3-[2-[2-amino-4-chloro-7-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[3-[2-[2-amino-4-chloro-7-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenoxy]butanoic acid
PubChem CID87518208
Molecular FormulaC28H29ClN6O4
Molecular Weight549.03 g/mol
Exact Mass548.19
IUPAC Name(2S)-2-amino-4-[3-[2-[2-amino-4-chloro-7-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenoxy]butanoic acid
SMILESCOc1c(C)cnc(CCn2cc(C#Cc3cccc(OCC[C@H](N)C(=O)O)c3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C28H29ClN6O4/c1-16-14-32-22(17(2)24(16)38-3)9-11-35-15-19(23-25(29)33-28(31)34-26(23)35)8-7-18-5-4-6-20(13-18)39-12-10-21(30)27(36)37/h4-6,13-15,21H,9-12,30H2,1-3H3,(H,36,37)(H2,31,33,34)/t21-/m0/s1
InChIKeyMNWKZUIQZPBLMF-NRFANRHFSA-N
XLogP3.51
TPSA151.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.03
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-[3-[2-[2-amino-4-chloro-7-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenoxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[3-[2-[2-amino-4-chloro-7-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenoxy]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[3-[2-[2-amino-4-chloro-7-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenoxy]butanoic acid (CID 87518208) is (2S)-2-amino-4-[3-[2-[2-amino-4-chloro-7-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenoxy]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[3-[2-[2-amino-4-chloro-7-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenoxy]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[3-[2-[2-amino-4-chloro-7-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenoxy]butanoic acid is COc1c(C)cnc(CCn2cc(C#Cc3cccc(OCC[C@H](N)C(=O)O)c3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of (2S)-2-amino-4-[3-[2-[2-amino-4-chloro-7-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenoxy]butanoic acid?
The InChIKey is MNWKZUIQZPBLMF-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29ClN6O4/c1-16-14-32-22(17(2)24(16)38-3)9-11-35-15-19(23-25(29)33-28(31)34-26(23)35)8-7-18-5-4-6-20(13-18)39-12-10-21(30)27(36)37/h4-6,13-15,21H,9-12,30H2,1-3H3,(H,36,37)(H2,31,33,34)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-4-[3-[2-[2-amino-4-chloro-7-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenoxy]butanoic acid?
(2S)-2-amino-4-[3-[2-[2-amino-4-chloro-7-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenoxy]butanoic acid has a molecular weight of 549.03 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[3-[2-[2-amino-4-chloro-7-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenoxy]butanoic acid is sourced from PubChem (CID 87518208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).