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

C19H22F3N7O — CID 90212931

IUPAC2-[4,4,4-trifluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]butyl]guanidine
SMILESCc1cc2cn(-c3ccc(CNC(CCN=C(N)N)C(F)(F)F)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C19H22F3N7O/c1-11-8-13-10-29(18(30)28-16(13)27-11)14-4-2-12(3-5-14)9-26-15(19(20,21)22)6-7-25-17(23)24/h2-5,8,10,15,26H,6-7,9H2,1H3,(H4,23,24,25)(H,27,28,30)
InChIKeyMKWGXXMUXWAIRI-UHFFFAOYSA-N
MW421.43 g/mol
LogP1.71
Rot. Bonds7

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

2-[4,4,4-trifluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]butyl]guanidine (PubChem CID 90212931) has the molecular formula C19H22F3N7O and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-[4,4,4-trifluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]butyl]guanidine.

Molecular Properties

Compound Name2-[4,4,4-trifluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]butyl]guanidine
PubChem CID90212931
Molecular FormulaC19H22F3N7O
Molecular Weight421.43 g/mol
Exact Mass421.18
IUPAC Name2-[4,4,4-trifluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]butyl]guanidine
SMILESCc1cc2cn(-c3ccc(CNC(CCN=C(N)N)C(F)(F)F)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C19H22F3N7O/c1-11-8-13-10-29(18(30)28-16(13)27-11)14-4-2-12(3-5-14)9-26-15(19(20,21)22)6-7-25-17(23)24/h2-5,8,10,15,26H,6-7,9H2,1H3,(H4,23,24,25)(H,27,28,30)
InChIKeyMKWGXXMUXWAIRI-UHFFFAOYSA-N
XLogP1.71
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 51.71
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-[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
1,3-Bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea
CID 247951
(S)-4-(3-(methylamino)pyrrolidin-1-yl)-1-(o-tolyl)-7-(trifluoromethyl)-quinazolin-2(1H)-one
CID 150613022
4-(isopropylamino)-1-phenyl-7-(trifluoromethyl)quinazolin-2(1H)-one
CID 151923399
(S)-4-(pyrrolidin-3-ylamino)-1-(o-tolyl)-7-(trifluoromethyl)quinazolin-2(1H)-one
CID 153608784
US11130759, Cpd. No. 345
CID 161253864
(1E)-1-(1-methylpyrrolidin-2-ylidene)-3-[4-(trifluoromethyl)phenyl]urea
CID 12448972
(1E)-1-(1-methylpyrrolidin-2-ylidene)-3-[3-(trifluoromethyl)phenyl]urea
CID 12448981

Frequently Asked Questions

What is the IUPAC name of 2-[4,4,4-trifluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]butyl]guanidine?
The IUPAC name of 2-[4,4,4-trifluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]butyl]guanidine (CID 90212931) is 2-[4,4,4-trifluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]butyl]guanidine.
What is the SMILES notation for 2-[4,4,4-trifluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]butyl]guanidine?
The canonical SMILES for 2-[4,4,4-trifluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]butyl]guanidine is Cc1cc2cn(-c3ccc(CNC(CCN=C(N)N)C(F)(F)F)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 2-[4,4,4-trifluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]butyl]guanidine?
The InChIKey is MKWGXXMUXWAIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O/c1-11-8-13-10-29(18(30)28-16(13)27-11)14-4-2-12(3-5-14)9-26-15(19(20,21)22)6-7-25-17(23)24/h2-5,8,10,15,26H,6-7,9H2,1H3,(H4,23,24,25)(H,27,28,30).
What are the key properties of 2-[4,4,4-trifluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]butyl]guanidine?
2-[4,4,4-trifluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]butyl]guanidine has a molecular weight of 421.43 g/mol, XLogP of 1.71, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4,4-trifluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]butyl]guanidine is sourced from PubChem (CID 90212931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).