4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]butane-1,2-diol

C26H35ClFN5O2 — CID 58324941

IUPAC4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]butane-1,2-diol
SMILESOCC(O)CCNC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4Cl)ncc1F)(C3)C2
InChIInChI=1S/C26H35ClFN5O2/c27-21-4-2-1-3-17(21)12-30-25-31-13-22(28)24(33-25)32-15-26-9-16-7-18(10-26)23(19(8-16)11-26)29-6-5-20(35)14-34/h1-4,13,16,18-20,23,29,34-35H,5-12,14-15H2,(H2,30,31,32,33)/t16?,18-,19+,20?,23?,26?
InChIKeyJJHJDGUOXXMDCP-RTDKMQCHSA-N
MW504.05 g/mol
LogP3.82
Rot. Bonds11

About 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]butane-1,2-diol

4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]butane-1,2-diol (PubChem CID 58324941) has the molecular formula C26H35ClFN5O2 and a molecular weight of 504.05 g/mol. Its IUPAC name is 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]butane-1,2-diol.

Molecular Properties

Compound Name4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]butane-1,2-diol
PubChem CID58324941
Molecular FormulaC26H35ClFN5O2
Molecular Weight504.05 g/mol
Exact Mass503.25
IUPAC Name4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]butane-1,2-diol
SMILESOCC(O)CCNC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4Cl)ncc1F)(C3)C2
InChIInChI=1S/C26H35ClFN5O2/c27-21-4-2-1-3-17(21)12-30-25-31-13-22(28)24(33-25)32-15-26-9-16-7-18(10-26)23(19(8-16)11-26)29-6-5-20(35)14-34/h1-4,13,16,18-20,23,29,34-35H,5-12,14-15H2,(H2,30,31,32,33)/t16?,18-,19+,20?,23?,26?
InChIKeyJJHJDGUOXXMDCP-RTDKMQCHSA-N
XLogP3.82
TPSA102.33 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.05
LogP ≤ 53.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]butane-1,2-diol?
The IUPAC name of 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]butane-1,2-diol (CID 58324941) is 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]butane-1,2-diol.
What is the SMILES notation for 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]butane-1,2-diol?
The canonical SMILES for 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]butane-1,2-diol is OCC(O)CCNC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4Cl)ncc1F)(C3)C2.
What is the InChIKey of 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]butane-1,2-diol?
The InChIKey is JJHJDGUOXXMDCP-RTDKMQCHSA-N. The full InChI is InChI=1S/C26H35ClFN5O2/c27-21-4-2-1-3-17(21)12-30-25-31-13-22(28)24(33-25)32-15-26-9-16-7-18(10-26)23(19(8-16)11-26)29-6-5-20(35)14-34/h1-4,13,16,18-20,23,29,34-35H,5-12,14-15H2,(H2,30,31,32,33)/t16?,18-,19+,20?,23?,26?.
What are the key properties of 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]butane-1,2-diol?
4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]butane-1,2-diol has a molecular weight of 504.05 g/mol, XLogP of 3.82, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]butane-1,2-diol is sourced from PubChem (CID 58324941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).