[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone

C23H23Cl2N3O4 — CID 159460921

IUPAC[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESC[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)c3)c(Cl)o2)C[C@@H]1CO
InChIInChI=1S/C23H23Cl2N3O4/c1-12-5-16(7-14(12)10-29)28-23-18(9-26-11-27-23)21(31)19-8-17(22(25)32-19)20(30)13-3-2-4-15(24)6-13/h2-4,6,8-9,11-12,14,16,20,29-30H,5,7,10H2,1H3,(H,26,27,28)/t12-,14+,16-,20?/m0/s1
InChIKeyWXDZATNWMGUDKE-UHJFAXFRSA-N
MW476.36 g/mol
LogP4.51
Rot. Bonds7

About [5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone

[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone (PubChem CID 159460921) has the molecular formula C23H23Cl2N3O4 and a molecular weight of 476.36 g/mol. Its IUPAC name is [5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
PubChem CID159460921
Molecular FormulaC23H23Cl2N3O4
Molecular Weight476.36 g/mol
Exact Mass475.11
IUPAC Name[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESC[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)c3)c(Cl)o2)C[C@@H]1CO
InChIInChI=1S/C23H23Cl2N3O4/c1-12-5-16(7-14(12)10-29)28-23-18(9-26-11-27-23)21(31)19-8-17(22(25)32-19)20(30)13-3-2-4-15(24)6-13/h2-4,6,8-9,11-12,14,16,20,29-30H,5,7,10H2,1H3,(H,26,27,28)/t12-,14+,16-,20?/m0/s1
InChIKeyWXDZATNWMGUDKE-UHJFAXFRSA-N
XLogP4.51
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone with MolForge

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Related Compounds

[5-chloro-4-[(5-chloro-2-fluorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 118654228
[(1S,2S,4S)-4-[[5-[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-methylcyclopentyl]methyl sulfamate
CID 118654224
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl methanesulfonate
CID 155129095
[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)furan-2-yl]methanone
CID 118654209
1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone
CID 118654238
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]-(3-chlorophenyl)methanone;[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]-(3-chlorophenyl)methanone;deuterioethane;dioxomanganese;ethanol;methane
CID 160765485
[(1R,2S,4R)-4-[[5-[4-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118629006
[4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
CID 154404451
[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone
CID 159541879
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 172809229
(5-bromofuran-2-yl)-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 118654316
[(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid
CID 175360375

Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
The IUPAC name of [5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone (CID 159460921) is [5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
The canonical SMILES for [5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone is C[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)c3)c(Cl)o2)C[C@@H]1CO.
What is the InChIKey of [5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is WXDZATNWMGUDKE-UHJFAXFRSA-N. The full InChI is InChI=1S/C23H23Cl2N3O4/c1-12-5-16(7-14(12)10-29)28-23-18(9-26-11-27-23)21(31)19-8-17(22(25)32-19)20(30)13-3-2-4-15(24)6-13/h2-4,6,8-9,11-12,14,16,20,29-30H,5,7,10H2,1H3,(H,26,27,28)/t12-,14+,16-,20?/m0/s1.
What are the key properties of [5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 476.36 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 159460921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).