2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;4-tert-butyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide

C36H53N9O3S — CID 157325174

IUPAC2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;4-tert-butyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCCNC2)cc1
InChIInChI=1S/C21H29N7O.C15H24N2O2S/c1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23;1-15(2,3)12-6-8-14(9-7-12)20(18,19)17-13-5-4-10-16-11-13/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);6-9,13,16-17H,4-5,10-11H2,1-3H3/t;13-/m.0/s1
InChIKeyBEQAFVLXODBVRN-RSJBZBQMSA-N
MW691.95 g/mol
LogP3.78
Rot. Bonds10

About 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;4-tert-butyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide

2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;4-tert-butyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide (PubChem CID 157325174) has the molecular formula C36H53N9O3S and a molecular weight of 691.95 g/mol. Its IUPAC name is 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;4-tert-butyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;4-tert-butyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide
PubChem CID157325174
Molecular FormulaC36H53N9O3S
Molecular Weight691.95 g/mol
Exact Mass691.40
IUPAC Name2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;4-tert-butyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCCNC2)cc1
InChIInChI=1S/C21H29N7O.C15H24N2O2S/c1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23;1-15(2,3)12-6-8-14(9-7-12)20(18,19)17-13-5-4-10-16-11-13/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);6-9,13,16-17H,4-5,10-11H2,1-3H3/t;13-/m.0/s1
InChIKeyBEQAFVLXODBVRN-RSJBZBQMSA-N
XLogP3.78
TPSA185.31 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.95
LogP ≤ 53.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;4-tert-butyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
The IUPAC name of 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;4-tert-butyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide (CID 157325174) is 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;4-tert-butyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;4-tert-butyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;4-tert-butyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide is CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCCNC2)cc1.
What is the InChIKey of 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;4-tert-butyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
The InChIKey is BEQAFVLXODBVRN-RSJBZBQMSA-N. The full InChI is InChI=1S/C21H29N7O.C15H24N2O2S/c1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23;1-15(2,3)12-6-8-14(9-7-12)20(18,19)17-13-5-4-10-16-11-13/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);6-9,13,16-17H,4-5,10-11H2,1-3H3/t;13-/m.0/s1.
What are the key properties of 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;4-tert-butyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;4-tert-butyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide has a molecular weight of 691.95 g/mol, XLogP of 3.78, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;4-tert-butyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 157325174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).