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

C18H21F2N7O — CID 90212689

IUPAC2-[2,2-difluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCc1cc2cn(-c3ccc(CNCC(F)(F)CN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C18H21F2N7O/c1-11-6-13-8-27(17(28)26-15(13)25-11)14-4-2-12(3-5-14)7-23-9-18(19,20)10-24-16(21)22/h2-6,8,23H,7,9-10H2,1H3,(H4,21,22,24)(H,25,26,28)
InChIKeyKUBCUHCPZIWOCT-UHFFFAOYSA-N
MW389.41 g/mol
LogP1.02
Rot. Bonds7

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

2-[2,2-difluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 90212689) has the molecular formula C18H21F2N7O and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[2,2-difluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[2,2-difluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
PubChem CID90212689
Molecular FormulaC18H21F2N7O
Molecular Weight389.41 g/mol
Exact Mass389.18
IUPAC Name2-[2,2-difluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCc1cc2cn(-c3ccc(CNCC(F)(F)CN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C18H21F2N7O/c1-11-6-13-8-27(17(28)26-15(13)25-11)14-4-2-12(3-5-14)7-23-9-18(19,20)10-24-16(21)22/h2-6,8,23H,7,9-10H2,1H3,(H4,21,22,24)(H,25,26,28)
InChIKeyKUBCUHCPZIWOCT-UHFFFAOYSA-N
XLogP1.02
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-pyrrol-5-yl)-1-(4-methylphenyl)-3-phenylurea
CID 1594702
1-[4-(1,4,5,6-Tetrahydropyrimidin-2-yl)phenyl]-3-[10-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]decyl]urea
CID 416191
4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 5349936
1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[8-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]octyl]urea
CID 416034
1-[4-(1,4,5,6-Tetrahydropyrimidin-2-yl)phenyl]-3-[6-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]hexyl]urea
CID 416185
3-cyclohexyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea
CID 2328289
1,3-Bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride
CID 44531005
1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride
CID 44531014
N-[4-(tert-butyl)phenyl]-N'-[2-(2-methyl-4,5-dihydro-1H-imidazol-1-yl)ethyl]urea
CID 2813975
1,3-Bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea
CID 247951
4-(isopropylamino)-1-phenyl-7-(trifluoromethyl)quinazolin-2(1H)-one
CID 151923399
US11130759, Cpd. No. 345
CID 161253864

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[2,2-difluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (CID 90212689) is 2-[2,2-difluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[2,2-difluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[2,2-difluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is Cc1cc2cn(-c3ccc(CNCC(F)(F)CN=C(N)N)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 2-[2,2-difluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The InChIKey is KUBCUHCPZIWOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N7O/c1-11-6-13-8-27(17(28)26-15(13)25-11)14-4-2-12(3-5-14)7-23-9-18(19,20)10-24-16(21)22/h2-6,8,23H,7,9-10H2,1H3,(H4,21,22,24)(H,25,26,28).
What are the key properties of 2-[2,2-difluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
2-[2,2-difluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 389.41 g/mol, XLogP of 1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 90212689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).