1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2S)-2-pyridin-3-yloxycyclopentyl]urea

C23H25N7O2 — CID 145106100

IUPAC1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2S)-2-pyridin-3-yloxycyclopentyl]urea
SMILES[H]/N=C/c1cc(NC(=O)N[C@H]2CCC[C@@H]2Oc2cccnc2)ncc1Nc1ccnc(C)c1
InChIInChI=1S/C23H25N7O2/c1-15-10-17(7-9-26-15)28-20-14-27-22(11-16(20)12-24)30-23(31)29-19-5-2-6-21(19)32-18-4-3-8-25-13-18/h3-4,7-14,19,21,24H,2,5-6H2,1H3,(H,26,28)(H2,27,29,30,31)/b24-12+/t19-,21-/m0/s1
InChIKeyLUQMFKSCWRZIJV-KDGIGMFRSA-N
MW431.50 g/mol
LogP4.04
Rot. Bonds7

About 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2S)-2-pyridin-3-yloxycyclopentyl]urea

1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2S)-2-pyridin-3-yloxycyclopentyl]urea (PubChem CID 145106100) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2S)-2-pyridin-3-yloxycyclopentyl]urea.

Molecular Properties

Compound Name1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2S)-2-pyridin-3-yloxycyclopentyl]urea
PubChem CID145106100
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2S)-2-pyridin-3-yloxycyclopentyl]urea
SMILES[H]/N=C/c1cc(NC(=O)N[C@H]2CCC[C@@H]2Oc2cccnc2)ncc1Nc1ccnc(C)c1
InChIInChI=1S/C23H25N7O2/c1-15-10-17(7-9-26-15)28-20-14-27-22(11-16(20)12-24)30-23(31)29-19-5-2-6-21(19)32-18-4-3-8-25-13-18/h3-4,7-14,19,21,24H,2,5-6H2,1H3,(H,26,28)(H2,27,29,30,31)/b24-12+/t19-,21-/m0/s1
InChIKeyLUQMFKSCWRZIJV-KDGIGMFRSA-N
XLogP4.04
TPSA124.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2S)-2-pyridin-3-yloxycyclopentyl]urea?
The IUPAC name of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2S)-2-pyridin-3-yloxycyclopentyl]urea (CID 145106100) is 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2S)-2-pyridin-3-yloxycyclopentyl]urea.
What is the SMILES notation for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2S)-2-pyridin-3-yloxycyclopentyl]urea?
The canonical SMILES for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2S)-2-pyridin-3-yloxycyclopentyl]urea is [H]/N=C/c1cc(NC(=O)N[C@H]2CCC[C@@H]2Oc2cccnc2)ncc1Nc1ccnc(C)c1.
What is the InChIKey of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2S)-2-pyridin-3-yloxycyclopentyl]urea?
The InChIKey is LUQMFKSCWRZIJV-KDGIGMFRSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-15-10-17(7-9-26-15)28-20-14-27-22(11-16(20)12-24)30-23(31)29-19-5-2-6-21(19)32-18-4-3-8-25-13-18/h3-4,7-14,19,21,24H,2,5-6H2,1H3,(H,26,28)(H2,27,29,30,31)/b24-12+/t19-,21-/m0/s1.
What are the key properties of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2S)-2-pyridin-3-yloxycyclopentyl]urea?
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2S)-2-pyridin-3-yloxycyclopentyl]urea has a molecular weight of 431.50 g/mol, XLogP of 4.04, 7 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-[(1S,2S)-2-pyridin-3-yloxycyclopentyl]urea is sourced from PubChem (CID 145106100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).