2-[[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]guanidine

C23H27N9OS — CID 176866861

IUPAC2-[[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]guanidine
SMILESC#Cc1cnc(C2=CCN(c3nc4c(c(NC5(CN=C(N)N)CCC5)n3)[S@](=O)CC4)CC2)nc1
InChIInChI=1S/C23H27N9OS/c1-2-15-12-26-19(27-13-15)16-4-9-32(10-5-16)22-29-17-6-11-34(33)18(17)20(30-22)31-23(7-3-8-23)14-28-21(24)25/h1,4,12-13H,3,5-11,14H2,(H4,24,25,28)(H,29,30,31)/t34-/m1/s1
InChIKeyLYEMSHXVRPXTMO-UUWRZZSWSA-N
MW477.60 g/mol
LogP0.81
Rot. Bonds6

About 2-[[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]guanidine

2-[[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]guanidine (PubChem CID 176866861) has the molecular formula C23H27N9OS and a molecular weight of 477.60 g/mol. Its IUPAC name is 2-[[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]guanidine
PubChem CID176866861
Molecular FormulaC23H27N9OS
Molecular Weight477.60 g/mol
Exact Mass477.21
IUPAC Name2-[[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]guanidine
SMILESC#Cc1cnc(C2=CCN(c3nc4c(c(NC5(CN=C(N)N)CCC5)n3)[S@](=O)CC4)CC2)nc1
InChIInChI=1S/C23H27N9OS/c1-2-15-12-26-19(27-13-15)16-4-9-32(10-5-16)22-29-17-6-11-34(33)18(17)20(30-22)31-23(7-3-8-23)14-28-21(24)25/h1,4,12-13H,3,5-11,14H2,(H4,24,25,28)(H,29,30,31)/t34-/m1/s1
InChIKeyLYEMSHXVRPXTMO-UUWRZZSWSA-N
XLogP0.81
TPSA148.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]guanidine?
The IUPAC name of 2-[[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]guanidine (CID 176866861) is 2-[[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]guanidine.
What is the SMILES notation for 2-[[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]guanidine?
The canonical SMILES for 2-[[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]guanidine is C#Cc1cnc(C2=CCN(c3nc4c(c(NC5(CN=C(N)N)CCC5)n3)[S@](=O)CC4)CC2)nc1.
What is the InChIKey of 2-[[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]guanidine?
The InChIKey is LYEMSHXVRPXTMO-UUWRZZSWSA-N. The full InChI is InChI=1S/C23H27N9OS/c1-2-15-12-26-19(27-13-15)16-4-9-32(10-5-16)22-29-17-6-11-34(33)18(17)20(30-22)31-23(7-3-8-23)14-28-21(24)25/h1,4,12-13H,3,5-11,14H2,(H4,24,25,28)(H,29,30,31)/t34-/m1/s1.
What are the key properties of 2-[[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]guanidine?
2-[[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]guanidine has a molecular weight of 477.60 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]guanidine is sourced from PubChem (CID 176866861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).