1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

C27H35N7OS — CID 125045950

IUPAC1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(N3CCN(c4ccccc4)CC3)cc(N3CCCC[C@H]3C)n2)o1
InChIInChI=1S/C27H35N7OS/c1-20-8-6-7-13-34(20)25-18-24(33-16-14-32(15-17-33)22-9-4-3-5-10-22)29-26(30-25)31-27(36)28-19-23-12-11-21(2)35-23/h3-5,9-12,18,20H,6-8,13-17,19H2,1-2H3,(H2,28,29,30,31,36)/t20-/m1/s1
InChIKeyIHCDKQFCPNDYET-HXUWFJFHSA-N
MW505.69 g/mol
LogP4.57
Rot. Bonds6

About 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 125045950) has the molecular formula C27H35N7OS and a molecular weight of 505.69 g/mol. Its IUPAC name is 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID125045950
Molecular FormulaC27H35N7OS
Molecular Weight505.69 g/mol
Exact Mass505.26
IUPAC Name1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(N3CCN(c4ccccc4)CC3)cc(N3CCCC[C@H]3C)n2)o1
InChIInChI=1S/C27H35N7OS/c1-20-8-6-7-13-34(20)25-18-24(33-16-14-32(15-17-33)22-9-4-3-5-10-22)29-26(30-25)31-27(36)28-19-23-12-11-21(2)35-23/h3-5,9-12,18,20H,6-8,13-17,19H2,1-2H3,(H2,28,29,30,31,36)/t20-/m1/s1
InChIKeyIHCDKQFCPNDYET-HXUWFJFHSA-N
XLogP4.57
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 133254630
1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254636
1-ethyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 133260738
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 125046544
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779493
1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100779240
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100780695
1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100778624
1-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100778592
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100778992
1-[(2-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100781899
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 133254621

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (CID 125045950) is 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is Cc1ccc(CNC(=S)Nc2nc(N3CCN(c4ccccc4)CC3)cc(N3CCCC[C@H]3C)n2)o1.
What is the InChIKey of 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is IHCDKQFCPNDYET-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35N7OS/c1-20-8-6-7-13-34(20)25-18-24(33-16-14-32(15-17-33)22-9-4-3-5-10-22)29-26(30-25)31-27(36)28-19-23-12-11-21(2)35-23/h3-5,9-12,18,20H,6-8,13-17,19H2,1-2H3,(H2,28,29,30,31,36)/t20-/m1/s1.
What are the key properties of 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 505.69 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 125045950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).