1-[(3R)-3-[[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C20H25N7O2S — CID 122470536

IUPAC1-[(3R)-3-[[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(CCCOC)c3)nc3ccsc23)C1
InChIInChI=1S/C20H25N7O2S/c1-3-17(28)26-8-5-14(12-26)22-19-18-16(6-10-30-18)24-20(25-19)23-15-11-21-27(13-15)7-4-9-29-2/h3,6,10-11,13-14H,1,4-5,7-9,12H2,2H3,(H2,22,23,24,25)/t14-/m1/s1
InChIKeyBGEKUBCHYOUASC-CQSZACIVSA-N
MW427.53 g/mol
LogP2.87
Rot. Bonds9

About 1-[(3R)-3-[[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 122470536) has the molecular formula C20H25N7O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-[(3R)-3-[[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID122470536
Molecular FormulaC20H25N7O2S
Molecular Weight427.53 g/mol
Exact Mass427.18
IUPAC Name1-[(3R)-3-[[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(CCCOC)c3)nc3ccsc23)C1
InChIInChI=1S/C20H25N7O2S/c1-3-17(28)26-8-5-14(12-26)22-19-18-16(6-10-30-18)24-20(25-19)23-15-11-21-27(13-15)7-4-9-29-2/h3,6,10-11,13-14H,1,4-5,7-9,12H2,2H3,(H2,22,23,24,25)/t14-/m1/s1
InChIKeyBGEKUBCHYOUASC-CQSZACIVSA-N
XLogP2.87
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 122470536) is 1-[(3R)-3-[[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(CCCOC)c3)nc3ccsc23)C1.
What is the InChIKey of 1-[(3R)-3-[[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is BGEKUBCHYOUASC-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N7O2S/c1-3-17(28)26-8-5-14(12-26)22-19-18-16(6-10-30-18)24-20(25-19)23-15-11-21-27(13-15)7-4-9-29-2/h3,6,10-11,13-14H,1,4-5,7-9,12H2,2H3,(H2,22,23,24,25)/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-[[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 427.53 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122470536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).