N-[2-(2,3-dihydrothiophen-5-yl)ethyl]-4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine

C24H33N5S — CID 143078359

IUPACN-[2-(2,3-dihydrothiophen-5-yl)ethyl]-4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine
SMILESCCN(Cc1cccc(-c2ccnc(NCCC3=CCCS3)n2)c1)C[C@@H]1CCNC1
InChIInChI=1S/C24H33N5S/c1-2-29(18-20-8-11-25-16-20)17-19-5-3-6-21(15-19)23-10-13-27-24(28-23)26-12-9-22-7-4-14-30-22/h3,5-7,10,13,15,20,25H,2,4,8-9,11-12,14,16-18H2,1H3,(H,26,27,28)/t20-/m1/s1
InChIKeyTWSOOTLKTUESSF-HXUWFJFHSA-N
MW423.63 g/mol
LogP4.40
Rot. Bonds10

About N-[2-(2,3-dihydrothiophen-5-yl)ethyl]-4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine

N-[2-(2,3-dihydrothiophen-5-yl)ethyl]-4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine (PubChem CID 143078359) has the molecular formula C24H33N5S and a molecular weight of 423.63 g/mol. Its IUPAC name is N-[2-(2,3-dihydrothiophen-5-yl)ethyl]-4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(2,3-dihydrothiophen-5-yl)ethyl]-4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine
PubChem CID143078359
Molecular FormulaC24H33N5S
Molecular Weight423.63 g/mol
Exact Mass423.25
IUPAC NameN-[2-(2,3-dihydrothiophen-5-yl)ethyl]-4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine
SMILESCCN(Cc1cccc(-c2ccnc(NCCC3=CCCS3)n2)c1)C[C@@H]1CCNC1
InChIInChI=1S/C24H33N5S/c1-2-29(18-20-8-11-25-16-20)17-19-5-3-6-21(15-19)23-10-13-27-24(28-23)26-12-9-22-7-4-14-30-22/h3,5-7,10,13,15,20,25H,2,4,8-9,11-12,14,16-18H2,1H3,(H,26,27,28)/t20-/m1/s1
InChIKeyTWSOOTLKTUESSF-HXUWFJFHSA-N
XLogP4.40
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydrothiophen-5-yl)ethyl]-4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of N-[2-(2,3-dihydrothiophen-5-yl)ethyl]-4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine (CID 143078359) is N-[2-(2,3-dihydrothiophen-5-yl)ethyl]-4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[2-(2,3-dihydrothiophen-5-yl)ethyl]-4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[2-(2,3-dihydrothiophen-5-yl)ethyl]-4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine is CCN(Cc1cccc(-c2ccnc(NCCC3=CCCS3)n2)c1)C[C@@H]1CCNC1.
What is the InChIKey of N-[2-(2,3-dihydrothiophen-5-yl)ethyl]-4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine?
The InChIKey is TWSOOTLKTUESSF-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H33N5S/c1-2-29(18-20-8-11-25-16-20)17-19-5-3-6-21(15-19)23-10-13-27-24(28-23)26-12-9-22-7-4-14-30-22/h3,5-7,10,13,15,20,25H,2,4,8-9,11-12,14,16-18H2,1H3,(H,26,27,28)/t20-/m1/s1.
What are the key properties of N-[2-(2,3-dihydrothiophen-5-yl)ethyl]-4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine?
N-[2-(2,3-dihydrothiophen-5-yl)ethyl]-4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine has a molecular weight of 423.63 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydrothiophen-5-yl)ethyl]-4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 143078359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).