2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

C24H35N9O — CID 70645648

IUPAC2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESNC(N)=NCCCNCc1ccc(-n2cc3cc(CCNC4CCNCC4)[nH]c3nc2=O)cc1
InChIInChI=1S/C24H35N9O/c25-23(26)30-10-1-9-28-15-17-2-4-21(5-3-17)33-16-18-14-20(31-22(18)32-24(33)34)8-13-29-19-6-11-27-12-7-19/h2-5,14,16,19,27-29H,1,6-13,15H2,(H4,25,26,30)(H,31,32,34)
InChIKeySMXFRYBBXUVKTH-UHFFFAOYSA-N
MW465.61 g/mol
LogP0.35
Rot. Bonds11

About 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 70645648) has the molecular formula C24H35N9O and a molecular weight of 465.61 g/mol. Its IUPAC name is 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
PubChem CID70645648
Molecular FormulaC24H35N9O
Molecular Weight465.61 g/mol
Exact Mass465.30
IUPAC Name2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESNC(N)=NCCCNCc1ccc(-n2cc3cc(CCNC4CCNCC4)[nH]c3nc2=O)cc1
InChIInChI=1S/C24H35N9O/c25-23(26)30-10-1-9-28-15-17-2-4-21(5-3-17)33-16-18-14-20(31-22(18)32-24(33)34)8-13-29-19-6-11-27-12-7-19/h2-5,14,16,19,27-29H,1,6-13,15H2,(H4,25,26,30)(H,31,32,34)
InChIKeySMXFRYBBXUVKTH-UHFFFAOYSA-N
XLogP0.35
TPSA151.17 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.61
LogP ≤ 50.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-[2-oxo-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 70645648) is 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is NC(N)=NCCCNCc1ccc(-n2cc3cc(CCNC4CCNCC4)[nH]c3nc2=O)cc1.
What is the InChIKey of 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The InChIKey is SMXFRYBBXUVKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N9O/c25-23(26)30-10-1-9-28-15-17-2-4-21(5-3-17)33-16-18-14-20(31-22(18)32-24(33)34)8-13-29-19-6-11-27-12-7-19/h2-5,14,16,19,27-29H,1,6-13,15H2,(H4,25,26,30)(H,31,32,34).
What are the key properties of 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 465.61 g/mol, XLogP of 0.35, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 70645648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).