[4-[[[6-(4-carbamimidoyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate

C23H32FN7O3 — CID 69161935

IUPAC[4-[[[6-(4-carbamimidoyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate
SMILES[H]/N=C(\N)c1ccc(Nc2cc(N(C)CC3CCN(OC(=O)OCC(C)C)CC3)ncn2)c(F)c1
InChIInChI=1S/C23H32FN7O3/c1-15(2)13-33-23(32)34-31-8-6-16(7-9-31)12-30(3)21-11-20(27-14-28-21)29-19-5-4-17(22(25)26)10-18(19)24/h4-5,10-11,14-16H,6-9,12-13H2,1-3H3,(H3,25,26)(H,27,28,29)
InChIKeyWCRHXSOWVOGYIO-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.52
Rot. Bonds9

About [4-[[[6-(4-carbamimidoyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate

[4-[[[6-(4-carbamimidoyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate (PubChem CID 69161935) has the molecular formula C23H32FN7O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is [4-[[[6-(4-carbamimidoyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[4-[[[6-(4-carbamimidoyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate
PubChem CID69161935
Molecular FormulaC23H32FN7O3
Molecular Weight473.55 g/mol
Exact Mass473.26
IUPAC Name[4-[[[6-(4-carbamimidoyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate
SMILES[H]/N=C(\N)c1ccc(Nc2cc(N(C)CC3CCN(OC(=O)OCC(C)C)CC3)ncn2)c(F)c1
InChIInChI=1S/C23H32FN7O3/c1-15(2)13-33-23(32)34-31-8-6-16(7-9-31)12-30(3)21-11-20(27-14-28-21)29-19-5-4-17(22(25)26)10-18(19)24/h4-5,10-11,14-16H,6-9,12-13H2,1-3H3,(H3,25,26)(H,27,28,29)
InChIKeyWCRHXSOWVOGYIO-UHFFFAOYSA-N
XLogP3.52
TPSA129.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11670315
[4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate
CID 69159528
tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11538916
tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
CID 69159690
tert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
CID 69161109
tert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
CID 69161451
4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 60983822
tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11502566
2-methylpropyl 4-[[methyl-[6-[2-(2-oxo-1H-pyridin-3-yl)ethylamino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 69376965
tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 11511160
6-[cyclopropylmethyl(methyl)amino]pyridine-3-carboximidamide
CID 60985659
3-fluoro-4-(2-methylpropoxy)benzenecarboximidamide;hydrochloride
CID 82253205

Frequently Asked Questions

What is the IUPAC name of [4-[[[6-(4-carbamimidoyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate?
The IUPAC name of [4-[[[6-(4-carbamimidoyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate (CID 69161935) is [4-[[[6-(4-carbamimidoyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate.
What is the SMILES notation for [4-[[[6-(4-carbamimidoyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate?
The canonical SMILES for [4-[[[6-(4-carbamimidoyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate is [H]/N=C(\N)c1ccc(Nc2cc(N(C)CC3CCN(OC(=O)OCC(C)C)CC3)ncn2)c(F)c1.
What is the InChIKey of [4-[[[6-(4-carbamimidoyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate?
The InChIKey is WCRHXSOWVOGYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN7O3/c1-15(2)13-33-23(32)34-31-8-6-16(7-9-31)12-30(3)21-11-20(27-14-28-21)29-19-5-4-17(22(25)26)10-18(19)24/h4-5,10-11,14-16H,6-9,12-13H2,1-3H3,(H3,25,26)(H,27,28,29).
What are the key properties of [4-[[[6-(4-carbamimidoyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate?
[4-[[[6-(4-carbamimidoyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate has a molecular weight of 473.55 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[6-(4-carbamimidoyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate is sourced from PubChem (CID 69161935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).