[2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

C28H30ClN5O — CID 58072718

IUPAC[2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCCc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CC[C@H](N(C)C)C3)c(Cl)c2)cn1
InChIInChI=1S/C28H30ClN5O/c1-5-21-10-7-19(16-30-21)8-11-24-26(6-2)31-18-32-27(24)20-9-12-23(25(29)15-20)28(35)34-14-13-22(17-34)33(3)4/h7,9-10,12,15-16,18,22H,5-6,13-14,17H2,1-4H3/t22-/m0/s1
InChIKeyGJPPUBMBWXILER-QFIPXVFZSA-N
MW488.04 g/mol
LogP4.49
Rot. Bonds5

About [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

[2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 58072718) has the molecular formula C28H30ClN5O and a molecular weight of 488.04 g/mol. Its IUPAC name is [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID58072718
Molecular FormulaC28H30ClN5O
Molecular Weight488.04 g/mol
Exact Mass487.21
IUPAC Name[2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCCc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CC[C@H](N(C)C)C3)c(Cl)c2)cn1
InChIInChI=1S/C28H30ClN5O/c1-5-21-10-7-19(16-30-21)8-11-24-26(6-2)31-18-32-27(24)20-9-12-23(25(29)15-20)28(35)34-14-13-22(17-34)33(3)4/h7,9-10,12,15-16,18,22H,5-6,13-14,17H2,1-4H3/t22-/m0/s1
InChIKeyGJPPUBMBWXILER-QFIPXVFZSA-N
XLogP4.49
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.04
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 58072718) is [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is CCc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CC[C@H](N(C)C)C3)c(Cl)c2)cn1.
What is the InChIKey of [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is GJPPUBMBWXILER-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30ClN5O/c1-5-21-10-7-19(16-30-21)8-11-24-26(6-2)31-18-32-27(24)20-9-12-23(25(29)15-20)28(35)34-14-13-22(17-34)33(3)4/h7,9-10,12,15-16,18,22H,5-6,13-14,17H2,1-4H3/t22-/m0/s1.
What are the key properties of [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
[2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 488.04 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58072718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).