amino-[2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-5-yl]methanol

C15H24ClN5O — CID 123355577

IUPACamino-[2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-5-yl]methanol
SMILESCC1(C)CC(Nc2nc(Cl)ncc2C(N)O)CC2CCCN21
InChIInChI=1S/C15H24ClN5O/c1-15(2)7-9(6-10-4-3-5-21(10)15)19-13-11(12(17)22)8-18-14(16)20-13/h8-10,12,22H,3-7,17H2,1-2H3,(H,18,19,20)
InChIKeyVSUIFEQXXPTTOU-UHFFFAOYSA-N
MW325.84 g/mol
LogP1.90
Rot. Bonds3

About amino-[2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-5-yl]methanol

amino-[2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-5-yl]methanol (PubChem CID 123355577) has the molecular formula C15H24ClN5O and a molecular weight of 325.84 g/mol. Its IUPAC name is amino-[2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-5-yl]methanol.

Molecular Properties

Compound Nameamino-[2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-5-yl]methanol
PubChem CID123355577
Molecular FormulaC15H24ClN5O
Molecular Weight325.84 g/mol
Exact Mass325.17
IUPAC Nameamino-[2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-5-yl]methanol
SMILESCC1(C)CC(Nc2nc(Cl)ncc2C(N)O)CC2CCCN21
InChIInChI=1S/C15H24ClN5O/c1-15(2)7-9(6-10-4-3-5-21(10)15)19-13-11(12(17)22)8-18-14(16)20-13/h8-10,12,22H,3-7,17H2,1-2H3,(H,18,19,20)
InChIKeyVSUIFEQXXPTTOU-UHFFFAOYSA-N
XLogP1.90
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-[2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-5-yl]methanol?
The IUPAC name of amino-[2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-5-yl]methanol (CID 123355577) is amino-[2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-5-yl]methanol.
What is the SMILES notation for amino-[2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-5-yl]methanol?
The canonical SMILES for amino-[2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-5-yl]methanol is CC1(C)CC(Nc2nc(Cl)ncc2C(N)O)CC2CCCN21.
What is the InChIKey of amino-[2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-5-yl]methanol?
The InChIKey is VSUIFEQXXPTTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN5O/c1-15(2)7-9(6-10-4-3-5-21(10)15)19-13-11(12(17)22)8-18-14(16)20-13/h8-10,12,22H,3-7,17H2,1-2H3,(H,18,19,20).
What are the key properties of amino-[2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-5-yl]methanol?
amino-[2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-5-yl]methanol has a molecular weight of 325.84 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-5-yl]methanol is sourced from PubChem (CID 123355577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).