N'-[4-(butan-2-ylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-[(E)-but-2-en-2-yl]-N-methylmethanimidamide

C17H23N5OS — CID 143487569

IUPACN'-[4-(butan-2-ylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-[(E)-but-2-en-2-yl]-N-methylmethanimidamide
SMILESC/C=C(\C)N(C)/C=N/c1c(C=O)sc2ncnc(NC(C)CC)c12
InChIInChI=1S/C17H23N5OS/c1-6-11(3)21-16-14-15(20-10-22(5)12(4)7-2)13(8-23)24-17(14)19-9-18-16/h7-11H,6H2,1-5H3,(H,18,19,21)/b12-7+,20-10+
InChIKeyKKTWEUTWIWWYON-MYUONKKKSA-N
MW345.47 g/mol
LogP4.23
Rot. Bonds7

About N'-[4-(butan-2-ylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-[(E)-but-2-en-2-yl]-N-methylmethanimidamide

N'-[4-(butan-2-ylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-[(E)-but-2-en-2-yl]-N-methylmethanimidamide (PubChem CID 143487569) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is N'-[4-(butan-2-ylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-[(E)-but-2-en-2-yl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(butan-2-ylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-[(E)-but-2-en-2-yl]-N-methylmethanimidamide
PubChem CID143487569
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC NameN'-[4-(butan-2-ylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-[(E)-but-2-en-2-yl]-N-methylmethanimidamide
SMILESC/C=C(\C)N(C)/C=N/c1c(C=O)sc2ncnc(NC(C)CC)c12
InChIInChI=1S/C17H23N5OS/c1-6-11(3)21-16-14-15(20-10-22(5)12(4)7-2)13(8-23)24-17(14)19-9-18-16/h7-11H,6H2,1-5H3,(H,18,19,21)/b12-7+,20-10+
InChIKeyKKTWEUTWIWWYON-MYUONKKKSA-N
XLogP4.23
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(butan-2-ylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-[(E)-but-2-en-2-yl]-N-methylmethanimidamide?
The IUPAC name of N'-[4-(butan-2-ylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-[(E)-but-2-en-2-yl]-N-methylmethanimidamide (CID 143487569) is N'-[4-(butan-2-ylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-[(E)-but-2-en-2-yl]-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-(butan-2-ylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-[(E)-but-2-en-2-yl]-N-methylmethanimidamide?
The canonical SMILES for N'-[4-(butan-2-ylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-[(E)-but-2-en-2-yl]-N-methylmethanimidamide is C/C=C(\C)N(C)/C=N/c1c(C=O)sc2ncnc(NC(C)CC)c12.
What is the InChIKey of N'-[4-(butan-2-ylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-[(E)-but-2-en-2-yl]-N-methylmethanimidamide?
The InChIKey is KKTWEUTWIWWYON-MYUONKKKSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-6-11(3)21-16-14-15(20-10-22(5)12(4)7-2)13(8-23)24-17(14)19-9-18-16/h7-11H,6H2,1-5H3,(H,18,19,21)/b12-7+,20-10+.
What are the key properties of N'-[4-(butan-2-ylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-[(E)-but-2-en-2-yl]-N-methylmethanimidamide?
N'-[4-(butan-2-ylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-[(E)-but-2-en-2-yl]-N-methylmethanimidamide has a molecular weight of 345.47 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(butan-2-ylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-[(E)-but-2-en-2-yl]-N-methylmethanimidamide is sourced from PubChem (CID 143487569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).