1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-1-methyl-4-(3-methylthiophen-2-yl)pyrrolidin-3-yl]urea

C23H27N7OS — CID 145106189

IUPAC1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-1-methyl-4-(3-methylthiophen-2-yl)pyrrolidin-3-yl]urea
SMILES[H]/N=C/c1cc(NC(=O)N[C@H]2CN(C)C[C@@H]2c2sccc2C)ncc1Nc1ccnc(C)c1
InChIInChI=1S/C23H27N7OS/c1-14-5-7-32-22(14)18-12-30(3)13-20(18)28-23(31)29-21-9-16(10-24)19(11-26-21)27-17-4-6-25-15(2)8-17/h4-11,18,20,24H,12-13H2,1-3H3,(H,25,27)(H2,26,28,29,31)/b24-10+/t18-,20-/m0/s1
InChIKeySSJPNWAJTCNETL-RXPUKQNLSA-N
MW449.58 g/mol
LogP4.12
Rot. Bonds6

About 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-1-methyl-4-(3-methylthiophen-2-yl)pyrrolidin-3-yl]urea

1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-1-methyl-4-(3-methylthiophen-2-yl)pyrrolidin-3-yl]urea (PubChem CID 145106189) has the molecular formula C23H27N7OS and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-1-methyl-4-(3-methylthiophen-2-yl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-1-methyl-4-(3-methylthiophen-2-yl)pyrrolidin-3-yl]urea
PubChem CID145106189
Molecular FormulaC23H27N7OS
Molecular Weight449.58 g/mol
Exact Mass449.20
IUPAC Name1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-1-methyl-4-(3-methylthiophen-2-yl)pyrrolidin-3-yl]urea
SMILES[H]/N=C/c1cc(NC(=O)N[C@H]2CN(C)C[C@@H]2c2sccc2C)ncc1Nc1ccnc(C)c1
InChIInChI=1S/C23H27N7OS/c1-14-5-7-32-22(14)18-12-30(3)13-20(18)28-23(31)29-21-9-16(10-24)19(11-26-21)27-17-4-6-25-15(2)8-17/h4-11,18,20,24H,12-13H2,1-3H3,(H,25,27)(H2,26,28,29,31)/b24-10+/t18-,20-/m0/s1
InChIKeySSJPNWAJTCNETL-RXPUKQNLSA-N
XLogP4.12
TPSA106.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-1-methyl-4-(3-methylthiophen-2-yl)pyrrolidin-3-yl]urea with MolForge

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Related Compounds

1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea
CID 145099939
1-[(3S)-1-ethylpyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea
CID 146229623
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea
CID 145099850
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 145099861
1-[(1S,2S)-2-ethoxycyclopentyl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen
CID 145099904
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2S)-2-pyridin-3-yloxycyclopentyl]urea
CID 145106100
1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen
CID 145106253
[(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium
CID 145100005
1-[4-amino-5-(2-methylpyridine-4-carboximidoyl)-2-pyridinyl]-3-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]urea
CID 134388631
[6-[[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methanimidoyl-3-pyridinyl]-(2-methyl-4-pyridinyl)azanium
CID 145106088
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea
CID 145099937
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea
CID 146229660

Frequently Asked Questions

What is the IUPAC name of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-1-methyl-4-(3-methylthiophen-2-yl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-1-methyl-4-(3-methylthiophen-2-yl)pyrrolidin-3-yl]urea (CID 145106189) is 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-1-methyl-4-(3-methylthiophen-2-yl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-1-methyl-4-(3-methylthiophen-2-yl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-1-methyl-4-(3-methylthiophen-2-yl)pyrrolidin-3-yl]urea is [H]/N=C/c1cc(NC(=O)N[C@H]2CN(C)C[C@@H]2c2sccc2C)ncc1Nc1ccnc(C)c1.
What is the InChIKey of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-1-methyl-4-(3-methylthiophen-2-yl)pyrrolidin-3-yl]urea?
The InChIKey is SSJPNWAJTCNETL-RXPUKQNLSA-N. The full InChI is InChI=1S/C23H27N7OS/c1-14-5-7-32-22(14)18-12-30(3)13-20(18)28-23(31)29-21-9-16(10-24)19(11-26-21)27-17-4-6-25-15(2)8-17/h4-11,18,20,24H,12-13H2,1-3H3,(H,25,27)(H2,26,28,29,31)/b24-10+/t18-,20-/m0/s1.
What are the key properties of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-1-methyl-4-(3-methylthiophen-2-yl)pyrrolidin-3-yl]urea?
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-1-methyl-4-(3-methylthiophen-2-yl)pyrrolidin-3-yl]urea has a molecular weight of 449.58 g/mol, XLogP of 4.12, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-1-methyl-4-(3-methylthiophen-2-yl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 145106189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).