N-[(3-cyclopropylpyrrolidin-3-yl)methyl]-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C26H30N4S — CID 166320114

IUPACN-[(3-cyclopropylpyrrolidin-3-yl)methyl]-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC(=C/c1nc(NCC2(C3CC3)CCNC2)c2c3c(sc2n1)CCCC3)\c1ccccc1
InChIInChI=1S/C26H30N4S/c1-2-6-18(7-3-1)10-13-22-29-24(28-17-26(19-11-12-19)14-15-27-16-26)23-20-8-4-5-9-21(20)31-25(23)30-22/h1-3,6-7,10,13,19,27H,4-5,8-9,11-12,14-17H2,(H,28,29,30)/b13-10+
InChIKeyZNLSAHUVIGKVCO-JLHYYAGUSA-N
MW430.62 g/mol
LogP5.54
Rot. Bonds6

About N-[(3-cyclopropylpyrrolidin-3-yl)methyl]-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[(3-cyclopropylpyrrolidin-3-yl)methyl]-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 166320114) has the molecular formula C26H30N4S and a molecular weight of 430.62 g/mol. Its IUPAC name is N-[(3-cyclopropylpyrrolidin-3-yl)methyl]-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-cyclopropylpyrrolidin-3-yl)methyl]-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID166320114
Molecular FormulaC26H30N4S
Molecular Weight430.62 g/mol
Exact Mass430.22
IUPAC NameN-[(3-cyclopropylpyrrolidin-3-yl)methyl]-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC(=C/c1nc(NCC2(C3CC3)CCNC2)c2c3c(sc2n1)CCCC3)\c1ccccc1
InChIInChI=1S/C26H30N4S/c1-2-6-18(7-3-1)10-13-22-29-24(28-17-26(19-11-12-19)14-15-27-16-26)23-20-8-4-5-9-21(20)31-25(23)30-22/h1-3,6-7,10,13,19,27H,4-5,8-9,11-12,14-17H2,(H,28,29,30)/b13-10+
InChIKeyZNLSAHUVIGKVCO-JLHYYAGUSA-N
XLogP5.54
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropylpyrrolidin-3-yl)methyl]-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3-cyclopropylpyrrolidin-3-yl)methyl]-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 166320114) is N-[(3-cyclopropylpyrrolidin-3-yl)methyl]-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-cyclopropylpyrrolidin-3-yl)methyl]-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3-cyclopropylpyrrolidin-3-yl)methyl]-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is C(=C/c1nc(NCC2(C3CC3)CCNC2)c2c3c(sc2n1)CCCC3)\c1ccccc1.
What is the InChIKey of N-[(3-cyclopropylpyrrolidin-3-yl)methyl]-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZNLSAHUVIGKVCO-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H30N4S/c1-2-6-18(7-3-1)10-13-22-29-24(28-17-26(19-11-12-19)14-15-27-16-26)23-20-8-4-5-9-21(20)31-25(23)30-22/h1-3,6-7,10,13,19,27H,4-5,8-9,11-12,14-17H2,(H,28,29,30)/b13-10+.
What are the key properties of N-[(3-cyclopropylpyrrolidin-3-yl)methyl]-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[(3-cyclopropylpyrrolidin-3-yl)methyl]-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 430.62 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropylpyrrolidin-3-yl)methyl]-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166320114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).