N-[(3R,6S)-4-(1-amino-3-methyliminoprop-1-enyl)-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide

C21H22ClFN6O2S2 — CID 152845422

IUPACN-[(3R,6S)-4-(1-amino-3-methyliminoprop-1-enyl)-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide
SMILESC/N=C/C=C(N)C1=C2C[C@H](NS(C)(=O)=O)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C21H22ClFN6O2S2/c1-25-6-5-16(24)18-17-10-13(28-33(2,30)31)11-29(17)20(21-26-7-8-32-21)27-19(18)14-4-3-12(23)9-15(14)22/h3-9,13,19,28H,10-11,24H2,1-2H3/b16-5?,25-6+/t13-,19-/m0/s1
InChIKeyFFDYKJQPKXNSIN-ZKSGMSJFSA-N
MW509.03 g/mol
LogP2.86
Rot. Bonds6

About N-[(3R,6S)-4-(1-amino-3-methyliminoprop-1-enyl)-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide

N-[(3R,6S)-4-(1-amino-3-methyliminoprop-1-enyl)-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide (PubChem CID 152845422) has the molecular formula C21H22ClFN6O2S2 and a molecular weight of 509.03 g/mol. Its IUPAC name is N-[(3R,6S)-4-(1-amino-3-methyliminoprop-1-enyl)-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,6S)-4-(1-amino-3-methyliminoprop-1-enyl)-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide
PubChem CID152845422
Molecular FormulaC21H22ClFN6O2S2
Molecular Weight509.03 g/mol
Exact Mass508.09
IUPAC NameN-[(3R,6S)-4-(1-amino-3-methyliminoprop-1-enyl)-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide
SMILESC/N=C/C=C(N)C1=C2C[C@H](NS(C)(=O)=O)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C21H22ClFN6O2S2/c1-25-6-5-16(24)18-17-10-13(28-33(2,30)31)11-29(17)20(21-26-7-8-32-21)27-19(18)14-4-3-12(23)9-15(14)22/h3-9,13,19,28H,10-11,24H2,1-2H3/b16-5?,25-6+/t13-,19-/m0/s1
InChIKeyFFDYKJQPKXNSIN-ZKSGMSJFSA-N
XLogP2.86
TPSA113.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.03
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-4-(1-amino-3-methyliminoprop-1-enyl)-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide?
The IUPAC name of N-[(3R,6S)-4-(1-amino-3-methyliminoprop-1-enyl)-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide (CID 152845422) is N-[(3R,6S)-4-(1-amino-3-methyliminoprop-1-enyl)-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,6S)-4-(1-amino-3-methyliminoprop-1-enyl)-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,6S)-4-(1-amino-3-methyliminoprop-1-enyl)-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide is C/N=C/C=C(N)C1=C2C[C@H](NS(C)(=O)=O)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of N-[(3R,6S)-4-(1-amino-3-methyliminoprop-1-enyl)-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide?
The InChIKey is FFDYKJQPKXNSIN-ZKSGMSJFSA-N. The full InChI is InChI=1S/C21H22ClFN6O2S2/c1-25-6-5-16(24)18-17-10-13(28-33(2,30)31)11-29(17)20(21-26-7-8-32-21)27-19(18)14-4-3-12(23)9-15(14)22/h3-9,13,19,28H,10-11,24H2,1-2H3/b16-5?,25-6+/t13-,19-/m0/s1.
What are the key properties of N-[(3R,6S)-4-(1-amino-3-methyliminoprop-1-enyl)-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide?
N-[(3R,6S)-4-(1-amino-3-methyliminoprop-1-enyl)-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide has a molecular weight of 509.03 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-4-(1-amino-3-methyliminoprop-1-enyl)-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide is sourced from PubChem (CID 152845422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).