N-methyl-6-[2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine

C18H25N5S — CID 127739223

IUPACN-methyl-6-[2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine
SMILESCNc1cc(N2CCCC2CNC2CCCc3sccc32)ncn1
InChIInChI=1S/C18H25N5S/c1-19-17-10-18(22-12-21-17)23-8-3-4-13(23)11-20-15-5-2-6-16-14(15)7-9-24-16/h7,9-10,12-13,15,20H,2-6,8,11H2,1H3,(H,19,21,22)
InChIKeyCWWOCINZJSEPFJ-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.22
Rot. Bonds5

About N-methyl-6-[2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine

N-methyl-6-[2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine (PubChem CID 127739223) has the molecular formula C18H25N5S and a molecular weight of 343.50 g/mol. Its IUPAC name is N-methyl-6-[2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-6-[2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine
PubChem CID127739223
Molecular FormulaC18H25N5S
Molecular Weight343.50 g/mol
Exact Mass343.18
IUPAC NameN-methyl-6-[2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine
SMILESCNc1cc(N2CCCC2CNC2CCCc3sccc32)ncn1
InChIInChI=1S/C18H25N5S/c1-19-17-10-18(22-12-21-17)23-8-3-4-13(23)11-20-15-5-2-6-16-14(15)7-9-24-16/h7,9-10,12-13,15,20H,2-6,8,11H2,1H3,(H,19,21,22)
InChIKeyCWWOCINZJSEPFJ-UHFFFAOYSA-N
XLogP3.22
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-methyl-6-[2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine (CID 127739223) is N-methyl-6-[2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-6-[2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-methyl-6-[2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine is CNc1cc(N2CCCC2CNC2CCCc3sccc32)ncn1.
What is the InChIKey of N-methyl-6-[2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine?
The InChIKey is CWWOCINZJSEPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5S/c1-19-17-10-18(22-12-21-17)23-8-3-4-13(23)11-20-15-5-2-6-16-14(15)7-9-24-16/h7,9-10,12-13,15,20H,2-6,8,11H2,1H3,(H,19,21,22).
What are the key properties of N-methyl-6-[2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine?
N-methyl-6-[2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine has a molecular weight of 343.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 127739223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).