2-[(3S)-3-[[4-[2-oxo-6-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]guanidine

C22H29N7O2 — CID 134315250

IUPAC2-[(3S)-3-[[4-[2-oxo-6-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]guanidine
SMILESC[C@@H](CCN=C(N)N)OCc1ccc(-n2cc3cc([C@@H]4CCNC4)[nH]c3nc2=O)cc1
InChIInChI=1S/C22H29N7O2/c1-14(6-9-26-21(23)24)31-13-15-2-4-18(5-3-15)29-12-17-10-19(16-7-8-25-11-16)27-20(17)28-22(29)30/h2-5,10,12,14,16,25H,6-9,11,13H2,1H3,(H4,23,24,26)(H,27,28,30)/t14-,16+/m0/s1
InChIKeyPRTYWLDQPNPHTO-GOEBONIOSA-N
MW423.52 g/mol
LogP1.36
Rot. Bonds8

About 2-[(3S)-3-[[4-[2-oxo-6-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]guanidine

2-[(3S)-3-[[4-[2-oxo-6-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]guanidine (PubChem CID 134315250) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[(3S)-3-[[4-[2-oxo-6-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]guanidine.

Molecular Properties

Compound Name2-[(3S)-3-[[4-[2-oxo-6-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]guanidine
PubChem CID134315250
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name2-[(3S)-3-[[4-[2-oxo-6-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]guanidine
SMILESC[C@@H](CCN=C(N)N)OCc1ccc(-n2cc3cc([C@@H]4CCNC4)[nH]c3nc2=O)cc1
InChIInChI=1S/C22H29N7O2/c1-14(6-9-26-21(23)24)31-13-15-2-4-18(5-3-15)29-12-17-10-19(16-7-8-25-11-16)27-20(17)28-22(29)30/h2-5,10,12,14,16,25H,6-9,11,13H2,1H3,(H4,23,24,26)(H,27,28,30)/t14-,16+/m0/s1
InChIKeyPRTYWLDQPNPHTO-GOEBONIOSA-N
XLogP1.36
TPSA136.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2-[2-[(2S,6S)-6-[4-(2-oxo-6-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]piperidin-2-yl]ethyl]guanidine
CID 122541110
2-[3-[[(1S)-1-[4-[6-[(3R)-1-[(2R)-3-amino-2-methylpropyl]pyrrolidin-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
CID 122428298
2-[(2S)-2-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine
CID 122540958
2-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine
CID 145154341
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
2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(dimethylamino)butyl]guanidine
CID 161401369
2-[(2R)-2-[[4-[6-[5-(4-amino-4-methylpentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine
CID 122541007
2-[3-[[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine
CID 145154345
2-[3-[[4-[2-oxo-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 66581947
2-[3-[3-(diaminomethylideneamino)propyl-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]amino]propyl]guanidine
CID 118527335
2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine;(2S)-2-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methoxy]propan-1-amine
CID 161033220
2-[3-[[(1S)-1-[4-(2-oxo-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]butyl]amino]propyl]guanidine
CID 134389872

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[4-[2-oxo-6-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]guanidine?
The IUPAC name of 2-[(3S)-3-[[4-[2-oxo-6-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]guanidine (CID 134315250) is 2-[(3S)-3-[[4-[2-oxo-6-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]guanidine.
What is the SMILES notation for 2-[(3S)-3-[[4-[2-oxo-6-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]guanidine?
The canonical SMILES for 2-[(3S)-3-[[4-[2-oxo-6-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]guanidine is C[C@@H](CCN=C(N)N)OCc1ccc(-n2cc3cc([C@@H]4CCNC4)[nH]c3nc2=O)cc1.
What is the InChIKey of 2-[(3S)-3-[[4-[2-oxo-6-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]guanidine?
The InChIKey is PRTYWLDQPNPHTO-GOEBONIOSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-14(6-9-26-21(23)24)31-13-15-2-4-18(5-3-15)29-12-17-10-19(16-7-8-25-11-16)27-20(17)28-22(29)30/h2-5,10,12,14,16,25H,6-9,11,13H2,1H3,(H4,23,24,26)(H,27,28,30)/t14-,16+/m0/s1.
What are the key properties of 2-[(3S)-3-[[4-[2-oxo-6-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]guanidine?
2-[(3S)-3-[[4-[2-oxo-6-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]guanidine has a molecular weight of 423.52 g/mol, XLogP of 1.36, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[4-[2-oxo-6-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]guanidine is sourced from PubChem (CID 134315250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).